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

• ChemBase编号: 3546
• 分子式: C11H18N5O12P3
• 平均质量: 505.208203
• 单一同位素质量: 505.01648093
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)CP(=O)(O)O)[C@H](O)[C@H]1O
• Canonical SMILES: O[C@H]1[C@H](CO[P@@](=O)(O[P@@](=O)(CP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
• InChI: InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8+,11+/m0/s1
• InChIKey: UFZTZBNSLXELAL-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)oxy](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}oxy(hydroxy)phosphoryl)methylphosphonic acid
• 别名: Adenosine-5'-[Beta, Gamma-Methylene]Triphosphate

登记号

• PubChem SID: 160966985; 46506243
• PubChem CID: 46936826

理论计算性质

JChem

• Acid pKa: 1.35074
• 质子受体: 14
• 质子供体: 7
• LogD (pH = 5.5): -10.344937
• LogD (pH = 7.4): -10.709108
• Log P: -6.816252
• 摩尔折射率: 98.168 cm^3
• 极化性: 39.627876 Å^3
• 极化表面积: 269.9 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: -1.08
• LOG S: -2.06
• 溶解度: 4.45e+00 g/l

详细说明

DrugBank - DB03909

Drug information: experimental