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

• ChemBase编号: 3980
• 分子式: C21H29N10O14P3S
• 平均质量: 770.499843
• 单一同位素质量: 770.07982655
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)C[P@@](=O)(O)O[P@@](=O)(S)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)n2cnc3c2ncnc3N)[C@H](O)[C@H]1O
• Canonical SMILES: O[C@@H]1[C@@H](O)[C@@H](O[C@H]1n1cnc2c1ncnc2N)CO[P@@](=O)(C[P@](=O)(O[P@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N)S)O)O
• InChI: InChI=1S/C21H29N10O14P3S/c22-16-10-18(26-3-24-16)30(5-28-10)20-14(34)12(32)8(43-20)1-41-46(36,37)7-47(38,39)45-48(40,49)42-2-9-13(33)15(35)21(44-9)31-6-29-11-17(23)25-4-27-19(11)31/h3-6,8-9,12-15,20-21,32-35H,1-2,7H2,(H,36,37)(H,38,39)(H,40,49)(H2,22,24,26)(H2,23,25,27)/t8-,9-,12-,13-,14+,15+,20+,21+,48-/m0/s1
• InChIKey: UJCWOSLCGXVJOD-LCFGXLPTSA-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}[({[(S)-{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(sulfanyl)phosphoryl]oxy}(hydroxy)phosphoryl)methyl]phosphinic acid
• IUPAC传统名: @ado-P-ch2-P-ps-ado
• 别名: Ado-P-Ch2-P-Ps-Ado

登记号

• PubChem SID: 46505234; 160967415
• PubChem CID: 70789239; 46936964

理论计算性质

JChem

• Acid pKa: 0.6785622
• 质子受体: 19
• 质子供体: 9
• LogD (pH = 5.5): -10.064583
• LogD (pH = 7.4): -10.105549
• Log P: -9.96277
• 摩尔折射率: 161.5758 cm^3
• 极化性: 65.47136 Å^3
• 极化表面积: 357.98 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: -1.08
• LOG S: -2.32
• 溶解度: 3.65e+00 g/l

详细说明

DrugBank - DB04389

Drug information: experimental