2-[(2S,3R,4R,5S)-5-({[(S)-({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-6-carbamoylpyridin-1-ium

• ChemBase编号: 3696
• 分子式: C21H27N7O14P2
• 平均质量: 663.425102
• 单一同位素质量: 663.10912184
• SMILES: NC(=O)c1cccc([nH+]1)[C@@H]1O[C@@H](COP(=O)([O-])O[P@](=O)(O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)n2cnc3c2ncnc3N)[C@H](O)[C@H]1O
• Canonical SMILES: O[C@@H]1[C@@H](O)[C@@H](O[C@H]1c1cccc([nH+]1)C(=O)N)COP(=O)(O[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N)O)[O-]
• InChI: InChI=1S/C21H27N7O14P2/c22-18-12-20(25-6-24-18)28(7-26-12)21-16(32)14(30)11(41-21)5-39-44(36,37)42-43(34,35)38-4-10-13(29)15(31)17(40-10)8-2-1-3-9(27-8)19(23)33/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15+,16+,17-,21+/m0/s1
• InChIKey: LFERELMXERXKKQ-NYTQINMXSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S,3R,4R,5S)-5-({[(S)-({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-6-carbamoylpyridin-1-ium
• IUPAC传统名: @cpad
• 别名: Cpad

登记号

• PubChem SID: 46507346; 160967134
• PubChem CID: 46936878

理论计算性质

JChem

• Acid pKa: 1.7855468
• 质子受体: 15
• 质子供体: 8
• LogD (pH = 5.5): -8.071173
• LogD (pH = 7.4): -8.387518
• Log P: -6.281992
• 摩尔折射率: 141.1146 cm^3
• 极化性: 56.197247 Å^3
• 极化表面积: 331.35 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.1
• LOG S: -2.52
• 溶解度: 2.16e+00 g/l

详细说明

DrugBank - DB04071

Drug information: experimental