{[(2S,3R,5R)-5-(2-amino-6,8-dioxo-6,7,8,9-tetrahydro-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid

• ChemBase编号: 1789
• 分子式: C10H14N5O8P
• 平均质量: 363.220621
• 单一同位素质量: 363.05799906
• SMILES: Nc1nc2c([nH]c(=O)n2[C@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)c(=O)[nH]1
• Canonical SMILES: O[C@@H]1C[C@@H](O[C@H]1COP(=O)(O)O)n1c(=O)[nH]c2c1nc(N)[nH]c2=O
• InChI: InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5-/m1/s1
• InChIKey: AQIVLFLYHYFRKU-MROZADKFSA-N

名称和登记号

名称

• IUPAC标准名: {[(2S,3R,5R)-5-(2-amino-6,8-dioxo-6,7,8,9-tetrahydro-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid
• IUPAC传统名: [(2S,3R,5R)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid
• 别名: 8-Oxo-2'-Deoxy-Guanosine-5'-Monophosphate

登记号

• PubChem SID: 160965245; 46508434
• PubChem CID: 46936287

理论计算性质

JChem

• Acid pKa: 1.2196093
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -4.5058413
• LogD (pH = 7.4): -5.9936986
• Log P: -2.7281153
• 摩尔折射率: 83.7663 cm^3
• 极化性: 29.011265 Å^3
• 极化表面积: 196.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.77
• LOG S: -1.74
• 溶解度: 6.61e+00 g/l

详细说明

DrugBank - DB02023

Drug information: experimental