{[(2S,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid

• ChemBase编号: 2595
• 分子式: C9H14N3O6P
• 平均质量: 291.197721
• 单一同位素质量: 291.06202181
• SMILES: Nc1nc(=O)n(cc1)[C@H]1CC[C@@H](COP(=O)(O)O)O1
• Canonical SMILES: Nc1ccn(c(=O)n1)[C@H]1CC[C@H](O1)COP(=O)(O)O
• InChI: InChI=1S/C9H14N3O6P/c10-7-3-4-12(9(13)11-7)8-2-1-6(18-8)5-17-19(14,15)16/h3-4,6,8H,1-2,5H2,(H2,10,11,13)(H2,14,15,16)/t6-,8+/m0/s1
• InChIKey: RAJMXAZJKUGYGW-POYBYMJQSA-N

名称和登记号

名称

• IUPAC标准名: {[(2S,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid
• IUPAC传统名: [(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxyphosphonic acid
• 别名: 2',3'-Dideoxycytidine-5'-Monophosphate

登记号

• PubChem SID: 46509107; 160966044
• PubChem CID: 446696

理论计算性质

JChem

• Acid pKa: 1.0624064
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.739317
• LogD (pH = 7.4): -4.7660832
• Log P: -1.9839382
• 摩尔折射率: 63.1131 cm^3
• 极化性: 24.62817 Å^3
• 极化表面积: 134.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.72
• LOG S: -1.42
• 溶解度: 1.12e+01 g/l

详细说明

DrugBank - DB02883

Drug information: experimental