[({[(2S,3R,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][(2S,3R)-2,3,4-trihydroxy-3-methylbutoxy]phosphinic acid

• ChemBase编号: 3342
• 分子式: C14H25N3O14P2
• 平均质量: 521.307522
• 单一同位素质量: 521.08117576
• SMILES: CC(O)(CO)[C@@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n1ccc(N)nc1=O
• Canonical SMILES: OCC([C@H](CO[P@](=O)(O[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1ccc(nc1=O)N)O)O)O)(O)C
• InChI: InChI=1S/C14H25N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/t7-,8-,10-,11+,12+,14+/m0/s1
• InChIKey: YFAUKWZNPVBCFF-GSNOWDBKSA-N

名称和登记号

名称

• IUPAC标准名: [({[(2S,3R,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][(2S,3R)-2,3,4-trihydroxy-3-methylbutoxy]phosphinic acid
• IUPAC传统名: {[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(2S,3R)-2,3,4-trihydroxy-3-methylbutoxyphosphinic acid
• 别名: 4-Diphosphocytidyl-2-C-Methyl-D-Erythritol

登记号

• PubChem SID: 46508868; 160966783
• PubChem CID: 46936756

理论计算性质

JChem

• Acid pKa: 1.8753675
• 质子受体: 13
• 质子供体: 8
• LogD (pH = 5.5): -9.007833
• LogD (pH = 7.4): -9.380665
• Log P: -4.9084563
• 摩尔折射率: 103.6284 cm^3
• 极化性: 42.189526 Å^3
• 极化表面积: 271.36 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.31
• LOG S: -1.61
• 溶解度: 1.29e+01 g/l

详细说明

DrugBank - DB03687

Drug information: experimental