{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(9H-purin-9-yl)oxolan-2-yl]methoxy}phosphonic acid

• ChemBase编号: 3378
• 分子式: C10H13N4O7P
• 平均质量: 332.206581
• 单一同位素质量: 332.05218541
• SMILES: O[C@H]1[C@H](COP(=O)(O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2
• Canonical SMILES: O[C@@H]1[C@@H](O)[C@@H](O[C@H]1n1cnc2c1ncnc2)COP(=O)(O)O
• InChI: InChI=1S/C10H13N4O7P/c15-7-6(2-20-22(17,18)19)21-10(8(7)16)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-16H,2H2,(H2,17,18,19)/t6-,7-,8+,10+/m0/s1
• InChIKey: MCWDCZIDTUQRHK-QHOPCYEYSA-N

名称和登记号

名称

• IUPAC标准名: {[(2S,3R,4R,5R)-3,4-dihydroxy-5-(9H-purin-9-yl)oxolan-2-yl]methoxy}phosphonic acid
• IUPAC传统名: [(2S,3R,4R,5R)-3,4-dihydroxy-5-(purin-9-yl)oxolan-2-yl]methoxyphosphonic acid
• 别名: Purine Riboside-5'-Monophosphate

登记号

• PubChem SID: 160966819; 46506132
• PubChem CID: 5748376

理论计算性质

JChem

• Acid pKa: 1.0220542
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -4.4213905
• LogD (pH = 7.4): -5.5105896
• Log P: -4.1610713
• 摩尔折射率: 69.0546 cm^3
• 极化性: 27.917456 Å^3
• 极化表面积: 160.05 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: -2.78
• LOG S: -2.0
• 溶解度: 3.29e+00 g/l

详细说明

DrugBank - DB03726

Drug information: experimental