[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)methyl]phosphonic acid

• ChemBase编号: 2847
• 分子式: C11H17N5O9P2
• 平均质量: 425.228302
• 单一同位素质量: 425.05015041
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)CP(=O)(O)O)[C@H](O)[C@H]1O
• Canonical SMILES: O[C@H]1[C@H](CO[P@@](=O)(CP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
• InChI: InChI=1S/C11H17N5O9P2/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(25-11)1-24-27(22,23)4-26(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8+,11+/m0/s1
• InChIKey: OLCWZBFDIYXLAA-WOIOKPISSA-N

名称和登记号

名称

• IUPAC标准名: [({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)methyl]phosphonic acid
• IUPAC传统名: {[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}methylphosphonic acid
• 别名: Phosphomethylphosphonic Acid Adenosyl Ester

登记号

• PubChem SID: 160966294; 46508257
• PubChem CID: 46936584

理论计算性质

JChem

• Acid pKa: 0.9735771
• 质子受体: 12
• 质子供体: 6
• LogD (pH = 5.5): -8.153728
• LogD (pH = 7.4): -8.16162
• Log P: -6.8915505
• 摩尔折射率: 87.2951 cm^3
• 极化性: 34.85279 Å^3
• 极化表面积: 223.37 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: -1.94
• LOG S: -2.1
• 溶解度: 3.36e+00 g/l

详细说明

DrugBank - DB03148

Drug information: experimental