{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-7H-purin-7-yl)oxolan-2-yl]methoxy}phosphonic acid

• ChemBase编号: 2616
• 分子式: C10H13N4O8P
• 平均质量: 348.205981
• 单一同位素质量: 348.04710003
• SMILES: O[C@H]1[C@H](COP(=O)(O)O)O[C@H]([C@@H]1O)n1cnc2c1cnc(O)n2
• Canonical SMILES: O[C@@H]1[C@@H](O)[C@@H](O[C@H]1n1cnc2c1cnc(n2)O)COP(=O)(O)O
• InChI: InChI=1S/C10H13N4O8P/c15-6-5(2-21-23(18,19)20)22-9(7(6)16)14-3-12-8-4(14)1-11-10(17)13-8/h1,3,5-7,9,15-16H,2H2,(H,11,13,17)(H2,18,19,20)/t5-,6-,7+,9+/m0/s1
• InChIKey: BVZASCINAVSQNO-XZMZPDFPSA-N

名称和登记号

名称

• IUPAC标准名: {[(2S,3R,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-7H-purin-7-yl)oxolan-2-yl]methoxy}phosphonic acid
• IUPAC传统名: [(2S,3R,4R,5R)-3,4-dihydroxy-5-(2-hydroxypurin-7-yl)oxolan-2-yl]methoxyphosphonic acid
• 别名: Phosphoric Acid Mono-[3,4-Dihydroxy-5-(5-Hydroxy-Benzoimidazol-1-Yl)Tetrahydro-Furan-2-Ylmethyl] Ester

登记号

• PubChem SID: 46506029; 160966065
• PubChem CID: 46936525

理论计算性质

JChem

• Acid pKa: 1.2034464
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): -4.0889564
• LogD (pH = 7.4): -5.1778307
• Log P: -3.001526
• 摩尔折射率: 72.6017 cm^3
• 极化性: 28.63214 Å^3
• 极化表面积: 180.28 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: -1.92
• LOG S: -2.01
• 溶解度: 3.39e+00 g/l

详细说明

DrugBank - DB02905

Drug information: experimental