[({[(2S,3R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

• ChemBase编号: 3165
• 分子式: C10H15N5O10P2
• 平均质量: 427.201122
• 单一同位素质量: 427.02941497
• SMILES: Nc1nc2c(ncn2[C@H]2C[C@@H](O)[C@H](CO[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1
• Canonical SMILES: O[C@@H]1C[C@@H](O[C@H]1CO[P@](=O)(OP(=O)(O)O)O)n1cnc2c1nc(N)[nH]c2=O
• InChI: InChI=1S/C10H15N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6-/m1/s1
• InChIKey: CIKGWCTVFSRMJU-NGJCXOISSA-N

名称和登记号

名称

• IUPAC标准名: [({[(2S,3R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
• IUPAC传统名: {[(2S,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid
• 别名: 2'-Deoxyguanosine-5'-Diphosphate

登记号

• PubChem SID: 46507809; 160966609
• PubChem CID: 46936697

理论计算性质

JChem

• Acid pKa: 1.9614702
• 质子受体: 11
• 质子供体: 6
• LogD (pH = 5.5): -6.7406383
• LogD (pH = 7.4): -7.395283
• Log P: -2.561177
• 摩尔折射率: 84.8562 cm^3
• 极化性: 32.984028 Å^3
• 极化表面积: 228.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.45
• LOG S: -2.07
• 溶解度: 3.60e+00 g/l

详细说明

DrugBank - DB03491

Drug information: experimental