{[(2S,3R,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[({[(2S,3R,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphinic acid

• ChemBase编号: 3566
• 分子式: C20H27N10O18P3
• 平均质量: 788.405863
• 单一同位素质量: 788.07176396
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O[P@](=O)(O)OC[C@@H]3O[C@H]([C@H](O)[C@H]3O)n3cnc4c3nc(N)[nH]c4=O)[C@H](O)[C@H]2O)c(=O)[nH]1
• Canonical SMILES: O[C@H]1[C@H](CO[P@](=O)(OP(=O)(O[P@@](=O)(OC[C@@H]2O[C@H]([C@@H]([C@H]2O)O)n2cnc3c2nc(N)[nH]c3=O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O
• InChI: InChI=1S/C20H27N10O18P3/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(45-17)1-43-49(37,38)47-51(41,42)48-50(39,40)44-2-6-10(32)12(34)18(46-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H3,21,25,27,35)(H3,22,26,28,36)/t5-,6-,9-,10-,11+,12+,17+,18+/m0/s1
• InChIKey: AAXYAFFKOSNMEB-QWYLYUGKSA-N

名称和登记号

名称

• IUPAC标准名: {[(2S,3R,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[({[(2S,3R,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphinic acid
• IUPAC传统名: @diguanosine-5'-triphosphate
• 别名: Diguanosine-5'-Triphosphate

登记号

• PubChem SID: 46507269; 160967004
• PubChem CID: 46936831

理论计算性质

JChem

• Acid pKa: 0.71577245
• 质子受体: 20
• 质子供体: 11
• LogD (pH = 5.5): -12.073448
• LogD (pH = 7.4): -12.604077
• Log P: -5.606459
• 摩尔折射率: 158.0819 cm^3
• 极化性: 61.60733 Å^3
• 极化表面积: 418.8 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -0.77
• LOG S: -2.21
• 溶解度: 4.84e+00 g/l

详细说明

DrugBank - DB03931

Drug information: experimental