5-[({[5-hydroxy-4-(hydroxymethyl)-6-(2H3)methylpyridin-3-yl](2H2)methyl}disulfanyl)(2H2)methyl]-4-(hydroxymethyl)-2-(2H3)methylpyridin-3-ol hydrate

• ChemBase编号: 177218
• 分子式: C16H22N2O5S2
• 平均质量: 386.48628
• 单一同位素质量: 386.09701381
• SMILES: S(SCc1cnc(c(c1CO)O)C)Cc1cnc(c(c1CO)O)C.O
• Canonical SMILES: OCc1c(CSSCc2cnc(c(c2CO)O)C)cnc(c1O)C.O
• InChI: InChI=1S/C16H20N2O4S2.H2O/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20;/h3-4,19-22H,5-8H2,1-2H3;1H2
• InChIKey: ZYHCOKPYVZEDHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({[5-hydroxy-4-(hydroxymethyl)-6-(^2H₃)methylpyridin-3-yl](^2H₂)methyl}disulfanyl)(^2H₂)methyl]-4-(hydroxymethyl)-2-(^2H₃)methylpyridin-3-ol hydrate
• IUPAC传统名: 5-[({[5-hydroxy-4-(hydroxymethyl)-6-(^2H₃)methylpyridin-3-yl](^2H₂)methyl}disulfanyl)(^2H₂)methyl]-4-(hydroxymethyl)-2-(^2H₃)methylpyridin-3-ol hydrate
• 别名: 3,3'-[Dithiobis(methylene)]bis[5-hydroxy-6-methyl-4-pyridinemethanol-d10 Dihydrochloride Hydrate; Dipyridoxolyldisulfide-d10 Dihydrochloride Hydrate; Bis(2-methyl-3-hydroxy-4-hydroxymethylpyridyl-5-methyl)-d10 Disulfide Dihydrochloride Hydrate; Bonifen-d10 Dihydrochloride Hydrate; Bonol-d10 Dihydrochloride Hydrate; Encefabol-d10 Dihydrochloride Hydrate; Epocan-d10 Dihydrochloride Hydrate; Pyridoxine Disulfide-d10 Dihydrochloride Hydrate; Pyridoxine-5-disulfide-d10 Dihydrochloride Hydrate; Pyrithioxin-d10 Dihydrochloride Hydrate; Pyroxidine-5-disulfide-d10 Dihydrochloride Hydrate; Vitamin B6 Disulfide-d10 Dihydrochloride Hydrate; Pyritinol-d10 Dihydrochloride Hydrate

登记号

• PubChem SID: 164233128
• PubChem CID: 71751901

理论计算性质

• LogD (pH = 7.4): 0.40329513
• Log P: 0.43311873
• 摩尔折射率: 98.7796 cm^3
• 极化性: 37.801994 Å^3
• 极化表面积: 106.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.136699
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.3711117

详细说明

Toronto Research Chemicals - P997422

A labelled nootropic used in the prevention and treatment of cerebrovascular diseases.

参考文献

• Darge et al.: Aezneim.-Forsch., 19, 5, (1969)
• Hoyer, S. et al.: Aezneim.-Forsch., 27 671 (1969)
• Cooper, A.J. et al.: Pharmacotherapeutica, 2, 317 (1969)
• Tazaki, Y. et al.: J. Int. Med. Res., 8, 118 (1969)