{[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxy}phosphonic acid

• ChemBase编号: 1961
• 分子式: C8H12NO6P
• 平均质量: 249.157741
• 单一同位素质量: 249.04022374
• SMILES: Cc1ncc(COP(=O)(O)O)c(CO)c1O
• Canonical SMILES: OCc1c(cnc(c1O)C)COP(=O)(O)O
• InChI: InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)
• InChIKey: WHOMFKWHIQZTHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxy}phosphonic acid
• IUPAC传统名: pyridoxine-5'-phosphate
• 别名: Pyridoxine-5'-Phosphate

登记号

• CAS号: 447-05-2
• PubChem SID: 160965416; 46505900
• PubChem CID: 1055

理论计算性质

JChem

• Acid pKa: 1.7391293
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.5828557
• LogD (pH = 7.4): -4.1711087
• Log P: -3.6409996
• 摩尔折射率: 54.9782 cm^3
• 极化性: 21.261429 Å^3
• 极化表面积: 120.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.8
• LOG S: -1.42
• 溶解度: 9.41e+00 g/l

详细说明

DrugBank - DB02209

Drug information: experimental