[(5-hydroxy-4-{[(3-hydroxy-1,2-oxazol-4-yl)amino]methyl}-6-methylpyridin-3-yl)methoxy]phosphonic acid

• ChemBase编号: 2800
• 分子式: C11H14N3O7P
• 平均质量: 331.218521
• 单一同位素质量: 331.05693643
• SMILES: Cc1ncc(COP(=O)(O)O)c(CNc2conc2O)c1O
• Canonical SMILES: Cc1ncc(c(c1O)CNc1conc1O)COP(=O)(O)O
• InChI: InChI=1S/C11H14N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,5,13,15H,3-4H2,1H3,(H,14,16)(H2,17,18,19)
• InChIKey: PXWFNGNWQUPGPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-hydroxy-4-{[(3-hydroxy-1,2-oxazol-4-yl)amino]methyl}-6-methylpyridin-3-yl)methoxy]phosphonic acid
• IUPAC传统名: (5-hydroxy-4-{[(3-hydroxy-1,2-oxazol-4-yl)amino]methyl}-6-methylpyridin-3-yl)methoxyphosphonic acid
• 别名: Pmp-Hydroxyisoxazole, Pyridoxamine-5-Phosphate-Hydroxyisoxazole

登记号

• PubChem SID: 46507431; 160966248
• PubChem CID: 445008

理论计算性质

JChem

• Acid pKa: 1.74715
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -3.1942835
• LogD (pH = 7.4): -5.128577
• Log P: -3.0221505
• 摩尔折射率: 76.7051 cm^3
• 极化性: 28.073507 Å^3
• 极化表面积: 158.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.14
• LOG S: -2.15
• 溶解度: 2.35e+00 g/l

详细说明

DrugBank - DB03097

Drug information: experimental