({[({[(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)(sulfanylidene)phosphonous acid

• ChemBase编号: 1634
• 分子式: C10H16N5O13P3S
• 平均质量: 539.246023
• 单一同位素质量: 538.96781649
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=S)(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)(OP(=S)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O
• InChI: InChI=1S/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-29(19,20)27-30(21,22)28-31(23,24)32/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H3,11,13,14,18)/t3-,5-,6+,9+/m0/s1
• InChIKey: XOFLBQFBSOEHOG-BZKDHIKHSA-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}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(sulfanylidene)phosphonous acid
• IUPAC传统名: ({[(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(sulfanylidene)phosphonous acid
• 别名: 5'-Guanosine-Diphosphate-Monothiophosphate

登记号

• PubChem SID: 46507592; 160965091
• PubChem CID: 6324623

理论计算性质

JChem

• Acid pKa: 0.8959188
• 质子受体: 13
• 质子供体: 8
• LogD (pH = 5.5): -9.715189
• LogD (pH = 7.4): -11.171269
• Log P: -2.812619
• 摩尔折射率: 105.2307 cm^3
• 极化性: 41.63349 Å^3
• 极化表面积: 277.74 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: -0.24
• LOG S: -1.83
• 溶解度: 7.89e+00 g/l

详细说明

DrugBank - DB01864

• Drug Groups: experimental
• Description: Guanosine 5'-(trihydrogen diphosphate), monoanhydride with phosphorothioic acid. A stable GTP analog which enjoys a variety of physiological actions such as stimulation of guanine nucleotide-binding proteins, phosphoinositide hydrolysis, cyclic AMP accumulation, and activation of specific proto-oncogenes. [PubChem]