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

• ChemBase编号: 1945
• 分子式: C10H16N5O11P3
• 平均质量: 475.182223
• 单一同位素质量: 475.00591625
• SMILES: Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O1
• Canonical SMILES: Nc1ncnc2c1ncn2[C@H]1CC[C@H](O1)CO[P@@](=O)(O[P@](=O)(OP(=O)(O)O)O)O
• InChI: InChI=1S/C10H16N5O11P3/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h4-7H,1-3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/t6-,7+/m0/s1
• InChIKey: OAKPWEUQDVLTCN-NKWVEPMBSA-N

名称和登记号

名称

• IUPAC标准名: ({[({[(2S,5R)-5-(6-amino-9H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
• IUPAC传统名: ({[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid
• 别名: 2',3'-Dideoxyadenosine-5'-Triphosphate

登记号

• PubChem SID: 46506011; 160965400
• PubChem CID: 65304

理论计算性质

JChem

• Acid pKa: 0.8696827
• 质子受体: 12
• 质子供体: 5
• LogD (pH = 5.5): -8.196176
• LogD (pH = 7.4): -8.870191
• Log P: -4.611644
• 摩尔折射率: 93.5097 cm^3
• 极化性: 37.175625 Å^3
• 极化表面积: 238.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -0.44
• LOG S: -2.19
• 溶解度: 3.05e+00 g/l

详细说明

DrugBank - DB02189

Drug information: experimental