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

• ChemBase编号: 126906
• 分子式: C10H16N5O13P3
• 平均质量: 507.181023
• 单一同位素质量: 506.99574549
• SMILES: O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c2[nH]c(nc3=O)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)n1cnc2c1[nH]c(N)nc2=O
• InChI: InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
• InChIKey: HAAZLUGHYHWQIW-KVQBGUIXSA-N

名称和登记号

名称

• IUPAC标准名: ({[({[(2R,3S,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
• IUPAC传统名: deoxyguanosine triphosphate
• 别名: Deoxyguanosine triphosphate

登记号

• PubChem SID: 162221232
• PubChem CID: 65103
• CHEBI ID: 16497
• CHEMBL: 477486
• Chemspider ID: 58613
• 维基百科标题: Deoxyguanosine_triphosphate

理论计算性质

• Acid pKa: 0.8891022
• 质子受体: 14
• 质子供体: 7
• LogD (pH = 5.5): -8.933192
• LogD (pH = 7.4): -9.760589
• Log P: -3.9692993
• 摩尔折射率: 95.2957 cm^3
• 极化性: 37.964653 Å^3
• 极化表面积: 274.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false