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

• ChemBase编号: 126900
• 分子式: C10H16N5O12P3
• 平均质量: 491.181623
• 单一同位素质量: 491.00083087
• SMILES: O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(ncnc23)N)C[C@@H]1O
• Canonical SMILES: O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(OP(=O)(O)O)O)O)n1cnc2c1ncnc2N
• InChI: InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
• InChIKey: SUYVUBYJARFZHO-RRKCRQDMSA-N

名称和登记号

名称

• IUPAC标准名: ({[({[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
• IUPAC传统名: dATP
• 别名: dATP; 2'-deoxyadenosine triphosphate; Deoxyadenosine triphosphate

登记号

• CAS号: 1927-31-7
• PubChem SID: 162221226
• PubChem CID: 15993
• CHEBI ID: 16284
• CHEMBL: 335538
• Chemspider ID: 15194
• IUPHAR配体索引: 1760
• 维基百科标题: Deoxyadenosine_triphosphate

理论计算性质

• Acid pKa: 0.89953375
• 质子受体: 13
• 质子供体: 6
• LogD (pH = 5.5): -8.931752
• LogD (pH = 7.4): -9.569204
• Log P: -5.0977154
• 摩尔折射率: 94.3036 cm^3
• 极化性: 37.909946 Å^3
• 极化表面积: 258.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false