Tag: M.W:200-300

In organic chemistry, atoms other than carbon and hydrogen are generally referred to as heteroatoms. The most common heteroatoms are nitrogen, oxygen and sulfur. Now I present to you an article called The effect of the position of chiral (-)-menthyl on the formation of blue phase and mesophase behavior in biphenyl-benzoate liquid crystals, published in 2020-01-15, which mentions a compound: 77341-67-4, mainly applied to menthyloxyoxoalkanoyloxy biphenylylbutoxybenzoate preparation crystal structure, Electric Literature of C14H24O4.

Eight new chiral liquid crystal compounds 4-(4-menthyloxy-n-oxoalkanoyloxy)biphenyl-4′-yl 4-butoxybenzoates I [n = 1, 2, 3, 4, etc.], were prepared by modifying the position of chiral (-)-menthyl in the menthol based liquid crystal compounds through gradually increasing the alkyl chain length of the dicarboxylic spacer. All compounds were characterized by FT-IR and NMR spectroscopy in order to prove their chem. structures. Differential scanning calorimetry (DSC), polarized optical microscopy (POM) and X-ray diffraction were carried out to systematically investigate their phase transition behaviors. The position of chiral (-)-menthyl in relation to the core effected on the formation of BPs and mesomorphic behaviors. Only CLCs I [n = 1, 2] with short spacer chains presented blue phases. Furthermore, the length and parity of the flexible spacers showed profound influence on phase structures and phase transition behaviors. An odd-even effect was observed for these chiral liquid crystal compounds

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Reference:
Tetrahydrofuran – Wikipedia,
Tetrahydrofuran | (CH2)3CH2O – PubChem

Quality Control of 8-Bromoguanine. The reaction of aromatic heterocyclic molecules with protons is called protonation. Aromatic heterocycles are more basic than benzene due to the participation of heteroatoms. Compound: 8-Bromoguanine, is researched, Molecular C5H4BrN5O, CAS is 3066-84-0, about Electronic spectra of 8-bromoguanine and 8-bromoadenine. Author is Pandey, K. S.; Mishra, P. C..

Absorption and fluorescence spectra of oxygenated and UV-irradiated aqueous solutions of 8-bromoguanine (BG) and 8-bromoadenine (BA), and pH effect on the spectra were studied. Each of BG and BA seem to have an asym. double-well ground state, like the parent mols. guanine and adenine. A qual. comparison of BG and BA with guanine and adenine in these respects was made. BG is much less affected by oxygenation and UV irradiation than is guanine. BA is affected by such treatments, but to a smaller extent than adenine. The mechanism of interaction of oxygen with the mols. under UV irradiation and the possible significance of the results is discussed.

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Reference:
Tetrahydrofuran – Wikipedia,
Tetrahydrofuran | (CH2)3CH2O – PubChem

In organic chemistry, atoms other than carbon and hydrogen are generally referred to as heteroatoms. The most common heteroatoms are nitrogen, oxygen and sulfur. Now I present to you an article called Improving the Selectivity of PACE4 Inhibitors through Modifications of the P1 Residue, published in 2018-12-27, which mentions a compound: 26218-78-0, mainly applied to PACE4 inhibitors sequence prostate neoplasm antitumor, Quality Control of Methyl 6-bromonicotinate.

Paired basic amino acid cleaving enzyme 4 (PACE4), a serine endoprotease of the proprotein convertases family, has been recognized as a promising target for prostate cancer. We previously reported a selective and potent peptide-based inhibitor for PACE4, named the multi-Leu peptide (Ac-LLLLRVKR-NH2 sequence), which was then modified into a more potent and stable compound named C23 with the following structure: Ac-DLeu-LLLRVK-Amba (Amba: 4-amidinobenzylamide). Despite improvements in both in vitro and in vivo profiles of C23, its selectivity for PACE4 over furin was significantly reduced. We examined other Arg-mimetics instead of Amba to regain the lost selectivity. Our results indicated that the replacement of Amba with 5-(aminomethyl)picolinimidamide increased affinity for PACE4 and restored selectivity. Our results also provide a better insight on how structural differences between S1 pockets of PACE4 and furin could be employed in the rational design of selective inhibitors.

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Reference:
Tetrahydrofuran – Wikipedia,
Tetrahydrofuran | (CH2)3CH2O – PubChem

SDS of cas: 1028-33-7. The reaction of aromatic heterocyclic molecules with protons is called protonation. Aromatic heterocycles are more basic than benzene due to the participation of heteroatoms. Compound: 1-Hexyl-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione, is researched, Molecular C13H20N4O2, CAS is 1028-33-7, about Comparative intestinal absorption of a series of xanthines in aqueous or oil solutions. Author is Nook, T.; Doelker, E.; Buri, P..

The intestinal absorption of a group of xanthines from oil solutions was tested in rats by means of an in situ perfusion technique. Tributyrin  [60-01-5], tricaprylin  [538-23-8], and Et laurate  [106-33-2] were used as lipid vehicles able to increase the absorption of these drugs. For this series of xanthine derivatives, absorption was higher from oil solutions than from Sorensen buffer when the drug partition coefficient was <1. Although the affinity of the drugs for the vehicle was related to the absorption profiles, this could not explain all the absorption results. There was strong evidence that the nature of the oil plays concomitantly an important role. This was particularly the case for Et laurate, which highly increased the intestinal absorption of theophylline  [58-55-9]. Measurements of the appearance of this drug in the rat blood confirmed the favorable effect of this vehicle. Theophylline was further perfused as a suspension in Et laurate in order to test the effects of a higher drug-to-oil ratio. In this case, absorption from the oil suspension was of the same extent as an aqueous solution of identical concentration This seems to indicate that Et laurate may also affect the solubilization of the solid drug. When you point to this article, it is believed that you are also very interested in this compound(1028-33-7)SDS of cas: 1028-33-7 and due to space limitations, I can only present the most important information.

Reference:
Tetrahydrofuran – Wikipedia,
Tetrahydrofuran | (CH2)3CH2O – PubChem

Category: tetrahydrofurans. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: 8-Bromoguanine, is researched, Molecular C5H4BrN5O, CAS is 3066-84-0, about Exploring the chemical space around 8-mercaptoguanine as a route to new inhibitors of the folate biosynthesis enzyme HPPK. Author is Chhabra, Sandeep; Barlow, Nicholas; Dolezal, Olan; Hattarki, Meghan K.; Newman, Janet; Peat, Thomas S.; Graham, Bim; Swarbrick, James D..

As the second essential enzyme of the folate biosynthetic pathway, the potential antimicrobial target, HPPK (6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase), catalyzes the Mg2+-dependant transfer of pyrophosphate from the cofactor (ATP) to the substrate, 6-hydroxymethyl-7,8-dihydropterin. Recently, we showed that 8-mercaptoguanine (8-MG) bound at the substrate site (KD ∼ 13 μM), inhibited the S. aureus enzyme (SaHPPK) (IC50 ∼ 41 μM) and determined the structure of the SaHPPK/8-MG complex. Here we present the synthesis of a series of guanine derivatives, together with their HPPK binding affinities, as determined by SPR and ITC anal. The binding mode of the most potent was investigated using 2D NMR spectroscopy and x-ray crystallog. The results indicate, firstly, that the SH group of 8-MG makes a significant contribution to the free energy of binding. Secondly, direct N9 substitution, or tautomerization arising from N7 substitution in some cases, leads to a dramatic reduction in affinity due to loss of a critical N9-H···Val46 hydrogen bond, combined with the limited space available around the N9 position. The water-filled pocket under the N7 position is significantly more tolerant of substitution, with a hydroxyl Et 8-MG derivative attached to N7 (compound 21a) exhibiting an affinity for the apo enzyme comparable to the parent compound (KD ∼ 12 μM). In contrast to 8-MG, however, 21a displays competitive binding with the ATP cofactor, as judged by NMR and SPR anal. The 1.85 Å x-ray structure of the SaHPPK/21a complex confirms that extension from the N7 position towards the Mg2+-binding site, which affords the only tractable route out from the pterin-binding pocket. Promising strategies for the creation of more potent binders might therefore include the introduction of groups capable of interacting with the Mg2+ centers or Mg2+-binding residues, as well as the development of bitopic inhibitors featuring 8-MG linked to a moiety targeting the ATP cofactor binding site.

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Tetrahydrofuran – Wikipedia,
Tetrahydrofuran | (CH2)3CH2O – PubChem

The reaction of an aromatic heterocycle with a proton is called a protonation. One of articles about this theory is 《Nucleosides and nucleotides. XXX. Syntheses of 8-substituted guanosine derivatives》. Authors are Ikehara, Morio; Muneyama, Kei.The article about the compound:8-Bromoguaninecas:3066-84-0,SMILESS:NC(N1)=NC(NC(Br)=N2)=C2C1=O).Computed Properties of C5H4BrN5O. Through the article, more information about this compound (cas:3066-84-0) is conveyed.

cf. CA 64, 14255f. 8-Bromoguanosine (I) was converted to 8-mercaptoguanosine by the method of Holmes and Robins (CA 60, 14584c), and was methylated with methyl iodide to afford 8-methylthioguanosine (II). In addition, 8-ethylthioguanosine was obtained directly by reaction of I with ethyl mercaptide in ethanol. II was oxidized either with N-chlorosuccinimide or with H2O2 (H2O2, in limited amount, being preferable) to afford 8-(methylsulfonyl)guanosine (III). When III was heated at 80° in 0.1N HCl 4 hrs., 8-methylsulfonylguanine (IV) (but not an N-oxide derivative) was obtained. Treatment of III with 0.1N NaOH at 100° 3 hrs. also gave IV. When III was kept at 30° 40 hrs. in dimethyl sulfoxide with excess Na tert-butoxide, a substance having λ (H)+ 256, 284 mμ; λ(OH)- 286 mμ was obtained, accompanied by a small amount of IV. The former compound contained S and D-ribose moieties, and it was deduced from its uv properties that the guanosine ring in III had been cleaved. Its absorption could be explained if a bathochromic shift of approx. 10-20 mμ, which is generally observed by the substitution of a methyl sulfonyl group at the 8-position of guanosine, was added to the absorption spectra of 4-aminoimidazolecarboxamide 1-p-riboside (λ(H+) 267, 240 mμ; λ(OH-) 267 mμ). The pKa value of III (8.3) is much higher than that of guanosine (9.2-9.5). The easy dissociation of N’-H of III would render the pyrimidine ring more susceptible to the nucleophilic attack of tert-butoxide. Under similar reaction conditions guanosine did not react with tert-butoxide. When III was treated with Na methoxide in methanol at 130-50°, 8-methoxyguanosine was obtained, the structure of which was confirmed by comparison with a sample obtained from I. 8-Dimethylaminoguanosine was prepared by heating I with dimethylamine in methanol at 120-30° 5 hrs. It is concluded that nucleophilic substitution occurred smoothly in I, as expected in the case of aromatic halo compound activated by ο- or p-electron attracting groups. However, in the case of III the strong electron-attracting nature of the methylsulfonyl group at position 8 caused a nucleophilic attack on N1 or N3, and the subsequent cleavage of the pyrimidine ring. Moreover, acidic hydrolysis easily cleaved III at the glycosidic linkage, whereas 8-hydroxypurine D-ribonucleoside is resistant to such cleavage. 14 references.

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Reference:
Tetrahydrofuran – Wikipedia,
Tetrahydrofuran | (CH2)3CH2O – PubChem

The chemical properties of alicyclic heterocycles are similar to those of the corresponding chain compounds. Compound: 8-Bromoguanine, is researched, Molecular C5H4BrN5O, CAS is 3066-84-0, about Structure-activity relationships for the binding of ligands to xanthine or guanine phosphoribosyltransferase from Toxoplasma gondii, the main research direction is phosphoribosyltransferase xanthine guanine structure activity Toxoplasma.Name: 8-Bromoguanine.

Preliminary characterization of Toxoplasma gondii phosphoribosyltransferase activity towards purine nucleobases indicates that there are at least two enzymes present in these parasites. One enzyme uses hypoxanthine, guanine, and xanthine as substrates, while a second enzyme uses only adenine. Furthermore, competition experiments using the four possible substrates suggest that there may be a third enzyme that uses xanthine. Therefore, sixty-eight purine analogs and thirteen related derivatives were evaluated as ligands of T. gondii phosphoribosyltransferase, using xanthine or guanine as substrates, by examining their ability to inhibit these reactions in vitro. Inhibition was quantified by determining apparent Ki values for compounds that inhibited these activities by greater than 10% at a concentration of 0.9 mM. On the basis of these data, a structure-activity relation for the binding of ligands to these enzymes was formulated using hypoxanthine (6-oxopurine) as a reference compound It was concluded that the following structural features of purine analogs are required or strongly preferred for binding to both enzymes: (1) a pyrrole-type nitrogen (lactam form) at the 1-position: (2) a methine (=CH-), a pyridine type nitrogen (=N-), or an exocyclic amine or oxo group at the 2-position; (3) no exocyclic substituents at the 3-position; (4) an exocyclic oxo or thio group in the one or thione tautomeric form at the 6-position; (5) a pyridine-type nitrogen (=N-) or a methine group at the 7-position; (6) a methine group at the 8-position; (7) a pyrrole-type nitrogen or a carbon at the 9-position; and (8) no exocyclic substituents at the 9-position. These findings provide the basis for the rational design of addnl. ligands of hypoxanthine, guanine, and xanthine phosphoribosyltransferase activities in T. gondii.

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Reference:
Tetrahydrofuran – Wikipedia,
Tetrahydrofuran | (CH2)3CH2O – PubChem

Belkacemi, Fatima Zohra; Merabet-Khelassi, Mounia; Aribi-Zouioueche, Louisa; Riant, Olivier published the article 《Production of L-menthyl acetate through kinetic resolution by Candida cylindracea lipase: effects of alkaloids as additives》. Keywords: lipase kinetic resolution menthyl acetate alkaloid.They researched the compound: 4-(((1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl)oxy)-4-oxobutanoic acid( cas:77341-67-4 ).Safety of 4-(((1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl)oxy)-4-oxobutanoic acid. Aromatic heterocyclic compounds can be divided into two categories: single heterocyclic and fused heterocyclic. In addition, there is a lot of other information about this compound (cas:77341-67-4) here.

Abstract: Enzymic transesterification of dL-menthol with vinyl acetate in tert-Bu Me ether (TBME) catalyzed by Candida cylindracea lipase (CCL) was carried out in the presence of cinchona alkaloid as additive. The effects of various reaction parameters, such as lipase nature and loading, acylating agent, mol. sieves, solvents and various additives, on the reactivity as well as on the enantioselectivity were investigated. A significant improvement of CCL reactivity has been recorded after using cinchona alkaloid as additive in TBME. A high enantiomeric ratio (E = 80) was achieved when 30 mol% of quinidine was added, and L-(-)-menthyl acetate was obtained with 93% optical purity and 49% conversion. This process was easily applied to gram-scale quantities, using com. inexpensive lipase, providing high yield optically active menthol under mild exptl. conditions.

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Reference:
Tetrahydrofuran – Wikipedia,
Tetrahydrofuran | (CH2)3CH2O – PubChem

Electric Literature of C7H6BrNO2. Aromatic heterocyclic compounds can also be classified according to the number of heteroatoms contained in the heterocycle: single heteroatom, two heteroatoms, three heteroatoms and four heteroatoms. Compound: Methyl 6-bromonicotinate, is researched, Molecular C7H6BrNO2, CAS is 26218-78-0, about Transmission of substituent effects in pyridines. II. Alkaline hydrolysis of some 2-substituted methyl pyridinecarboxylates. Author is Campbell, Arthur Derek; Chan, E.; Chooi, S. Y.; Deady, L. W.; Shanks, R. A..

The alk. hydrolysis of Me 6-(X-substituted)picolinates, Me 6-(X-substituted)nicotinates, and Me 2-(X-substituted)isonicotinates (X = NO2, Br, H, Me, MeO, or Me2N) in methanol-water (85% wt/wt) at 25° is reported. Deviations from expected behavior were found in each series and, in the first two, these were related to a resonance effect of X. The relevance of this to ortho effects is discussed.

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Reference:
Tetrahydrofuran – Wikipedia,
Tetrahydrofuran | (CH2)3CH2O – PubChem

Heterocyclic compounds can be divided into two categories: alicyclic heterocycles and aromatic heterocycles. Compounds whose heterocycles in the molecular skeleton cannot reflect aromaticity are called alicyclic heterocyclic compounds. Compound: 3066-84-0, is researched, Molecular C5H4BrN5O, about Electronic structure of nucleotide-base antimetabolite-type potential anticarcinogens. II. Monosubstituted purines, adenines, and guanines, the main research direction is electron d purines pyrimidines; purines pyrimidines electron d; pyrimidines purines electron d.COA of Formula: C5H4BrN5O.

The π electron ds. of monosubstituted (F, Cl, Br, I, OH, OMe, SH, NH2, Me, CO2H) pyrimidines, uracils, thymines, and cytosines were calculated using the Pariser-Parr-Pople SCF-LCAO-MO method. The SCF electron d. of all the monosubstituted pyrimidines (the elements of the P(SCF) diagonal matrix) are given. While most substituents change the electron d. distribution of the mol. only at the substitution site or its immediate vicinity, the CO2H group causes change in the whole substituted mol. In some cases a correlation was established between the electronic structure of the compound and its anticarcinogenic activity.

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Reference:
Tetrahydrofuran – Wikipedia,
Tetrahydrofuran | (CH2)3CH2O – PubChem