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

• ChemBase编号: 2218
• 分子式: C12H21N3O13P2
• 平均质量: 477.254962
• 单一同位素质量: 477.05496101
• SMILES: Nc1nc(=O)n(cc1)[C@@H]1O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H](O)CO)[C@H](O)[C@H]1O
• Canonical SMILES: OC[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
• InChI: InChI=1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/t6-,7-,9-,10+,11+/m0/s1
• InChIKey: HHPOUCCVONEPRK-DLGSQSEFSA-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}({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)phosphinic acid
• IUPAC传统名: @cytidine 5'-diphosphoglycerol
• 别名: Cytidine 5'-Diphosphoglycerol

登记号

• PubChem SID: 160965671; 46505163
• PubChem CID: 46936402

理论计算性质

JChem

• Acid pKa: 1.8756673
• 质子受体: 12
• 质子供体: 7
• LogD (pH = 5.5): -8.658015
• LogD (pH = 7.4): -9.030904
• Log P: -4.5597153
• 摩尔折射率: 93.0277 cm^3
• 极化性: 37.88947 Å^3
• 极化表面积: 251.13 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.57
• LOG S: -1.59
• 溶解度: 1.22e+01 g/l

详细说明

DrugBank - DB02484

Drug information: experimental