5-[hydroxy(2H2)methyl]-4-(hydroxymethyl)-2-(2H3)methylpyridin-3-ol

• ChemBase编号: 177166
• 分子式: C8H11NO3
• 平均质量: 169.17784
• 单一同位素质量: 169.07389322
• SMILES: c1(c(ncc(c1CO)CO)C)O
• Canonical SMILES: OCc1c(CO)cnc(c1O)C
• InChI: InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
• InChIKey: LXNHXLLTXMVWPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[hydroxy(^2H₂)methyl]-4-(hydroxymethyl)-2-(^2H₃)methylpyridin-3-ol
• IUPAC传统名: 5-[hydroxy(^2H₂)methyl]-4-(hydroxymethyl)-2-(^2H₃)methylpyridin-3-ol
• 别名: 2-Methyl-4,5-bis(hydroxymethyl)-3-hydroxypyridine-d5; Pyridoxol-d5; Adermin-d5; Bezatin-d5; Pirivitol-d5; Pyridoxin-d5; Pyridoxine-d5; 5-Hydroxy-6-methyl-3,4-pyridinedimethanol-d5

登记号

• CAS号: 688302-31-0
• PubChem SID: 164233076
• PubChem CID: 15556371

理论计算性质

• Acid pKa: 9.39743
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2796693
• LogD (pH = 7.4): -0.96294767
• Log P: -0.9513213
• 摩尔折射率: 44.1053 cm^3
• 极化性: 16.830364 Å^3
• 极化表面积: 73.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P991737

One of the vitamins of the B6 complex; present in many foodstuffs (yeast, liver and cereals). It has a role in transporting protein Bsu1, contributes to thiamine uptake; characterization of thiamine (vitamin B1) transporter Thi9 from Schizosaccharomyces p

参考文献

• Williams, R., et al.: J. Biol. Chem., 87, 581 (1930)
• Rodionov, D., et al.: J. Biol. Chem., 277, 48949 (1930)
• Nosaka, K., et al.: Mol. Microbiol., 58, 467 (1930)