(2R,3R,4R,5S,6R)-6-({[({[(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)-3,4,5-trihydroxyoxane-2-carboxylic acid

• ChemBase编号: 3652
• 分子式: C16H23N5O17P2
• 平均质量: 619.324642
• 单一同位素质量: 619.05641756
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@H]([C@H](O)[C@@H](O)[C@@H]3O)C(=O)O)[C@H](O)[C@H]2O)c(=O)[nH]1
• Canonical SMILES: O[C@H]1[C@H](CO[P@](=O)(O[P@@](=O)(O[C@H]2O[C@@H](C(=O)O)[C@@H]([C@H]([C@@H]2O)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O
• InChI: InChI=1S/C16H23N5O17P2/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(25)5(22)3(35-13)1-34-39(30,31)38-40(32,33)37-15-9(26)6(23)7(24)10(36-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H,28,29)(H,30,31)(H,32,33)(H3,17,19,20,27)/t3-,5-,6+,7+,8+,9-,10+,13+,15+/m0/s1
• InChIKey: DNBSDUDYNPJVCN-KXHDAMSKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4R,5S,6R)-6-({[({[(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)-3,4,5-trihydroxyoxane-2-carboxylic acid
• IUPAC传统名: (2R,3R,4R,5S,6R)-6-[({[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• 别名: Guanosine 5'-(Trihydrogen Diphosphate), P'-D-Mannopyranosyl Ester

登记号

• PubChem SID: 160967090; 46508808
• PubChem CID: 46936863

理论计算性质

JChem

• Acid pKa: 1.8856285
• 质子受体: 17
• 质子供体: 10
• LogD (pH = 5.5): -11.845005
• LogD (pH = 7.4): -13.190161
• Log P: -5.2281055
• 摩尔折射率: 118.3787 cm^3
• 极化性: 47.738045 Å^3
• 极化表面积: 344.5 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.56
• LOG S: -1.91
• 溶解度: 7.60e+00 g/l

详细说明

DrugBank - DB04023

Drug information: experimental