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

• ChemBase编号: 1435
• 分子式: C10H16N5O12P3S
• 平均质量: 523.246623
• 单一同位素质量: 522.97290187
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=S)(O)O)[C@H](O)[C@H]1O
• 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)n1cnc2c1ncnc2N
• InChI: InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7+,10+/m0/s1
• InChIKey: NLTUCYMLOPLUHL-FCIPNVEPSA-N

名称和登记号

名称

• IUPAC标准名: ({[({[(2S,3R,4R,5R)-5-(6-amino-9H-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-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(sulfanylidene)phosphonous acid
• 别名: Adenosine-5'-Diphosphate Monothiophosphate

登记号

• PubChem SID: 160964894; 46505868
• PubChem CID: 6324649

理论计算性质

JChem

• Acid pKa: 1.0065035
• 质子受体: 13
• 质子供体: 7
• LogD (pH = 5.5): -9.179519
• LogD (pH = 7.4): -10.556638
• Log P: -5.5471687
• 摩尔折射率: 103.8052 cm^3
• 极化性: 41.776352 Å^3
• 极化表面积: 262.06 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: -0.5
• LOG S: -2.36
• 溶解度: 2.26e+00 g/l

详细说明

DrugBank - DB01660

Drug information: experimental