{[(2R,3S,5S)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}({[(2S,3R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy})phosphinic acid

• ChemBase编号: 2302
• 分子式: C19H25N8O9P
• 平均质量: 540.423761
• 单一同位素质量: 540.14821105
• SMILES: Nc1nc(=O)n(cc1)[C@@H]1C[C@H](O[P@](=O)(O)OC[C@@H]2O[C@H](C[C@H]2O)n2cnc3c2ncnc3N)[C@@H](CO)O1
• Canonical SMILES: OC[C@H]1O[C@@H](C[C@@H]1O[P@@](=O)(OC[C@@H]1O[C@H](C[C@H]1O)n1cnc2c1ncnc2N)O)n1ccc(nc1=O)N
• InChI: InChI=1S/C19H25N8O9P/c20-13-1-2-26(19(30)25-13)15-4-10(11(5-28)34-15)36-37(31,32)33-6-12-9(29)3-14(35-12)27-8-24-16-17(21)22-7-23-18(16)27/h1-2,7-12,14-15,28-29H,3-6H2,(H,31,32)(H2,20,25,30)(H2,21,22,23)/t9-,10+,11-,12+,14-,15+/m1/s1
• InChIKey: LYWWDKIADIGKTH-NJTCAMEISA-N

名称和登记号

名称

• IUPAC标准名: {[(2R,3S,5S)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}({[(2S,3R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy})phosphinic acid
• IUPAC传统名: [(2R,3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxyphosphinic acid
• 别名: 2'-Deoxycytidine-2'-Deoxyadenosine-3',5'-Monophosphate

登记号

• PubChem SID: 160965754; 46508944
• PubChem CID: 46936428

理论计算性质

JChem

• Acid pKa: 1.9029751
• 质子受体: 13
• 质子供体: 5
• LogD (pH = 5.5): -4.7268662
• LogD (pH = 7.4): -4.6912584
• Log P: -4.8048162
• 摩尔折射率: 121.8129 cm^3
• 极化性: 47.987377 Å^3
• 极化表面积: 242.99 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: -2.26
• LOG S: -2.35
• 溶解度: 2.42e+00 g/l

详细说明

DrugBank - DB02573

Drug information: experimental