{[(2S,3R,4R,5R)-5-(1H-1,3-benzodiazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

• ChemBase编号: 2782
• 分子式: C12H15N2O7P
• 平均质量: 330.230461
• 单一同位素质量: 330.06168746
• SMILES: O[C@H]1[C@H](COP(=O)(O)O)O[C@H]([C@@H]1O)n1cnc2c1cccc2
• Canonical SMILES: O[C@@H]1[C@@H](O)[C@@H](O[C@H]1n1cnc2c1cccc2)COP(=O)(O)O
• InChI: InChI=1S/C12H15N2O7P/c15-10-9(5-20-22(17,18)19)21-12(11(10)16)14-6-13-7-3-1-2-4-8(7)14/h1-4,6,9-12,15-16H,5H2,(H2,17,18,19)/t9-,10-,11+,12+/m0/s1
• InChIKey: YPYFPLLZCVEYCS-NNYUYHANSA-N

名称和登记号

名称

• IUPAC标准名: {[(2S,3R,4R,5R)-5-(1H-1,3-benzodiazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
• IUPAC传统名: [(2S,3R,4R,5R)-5-(1,3-benzodiazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid
• 别名: Alpha-Ribazole-5'-Phosphate Derivative

登记号

• PubChem SID: 46508381; 160966230
• PubChem CID: 46936571

理论计算性质

JChem

• Acid pKa: 1.2246736
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -2.7429698
• LogD (pH = 7.4): -3.951407
• Log P: -2.4547708
• 摩尔折射率: 72.4377 cm^3
• 极化性: 30.118946 Å^3
• 极化表面积: 134.27 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: -0.74
• LOG S: -2.14
• 溶解度: 2.41e+00 g/l

详细说明

DrugBank - DB03079

Drug information: experimental