{[(2S,3R,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid

• ChemBase编号: 1728
• 分子式: C9H14N3O8P
• 平均质量: 323.196521
• 单一同位素质量: 323.05185105
• SMILES: Nc1nc(=O)n(cc1)[C@@H]1O[C@@H](CO)[C@H](OP(=O)(O)O)[C@H]1O
• Canonical SMILES: OC[C@@H]1O[C@H]([C@@H]([C@H]1OP(=O)(O)O)O)n1ccc(nc1=O)N
• InChI: InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6+,7-,8+/m0/s1
• InChIKey: UOOOPKANIPLQPU-VXUIKNBNSA-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)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid
• IUPAC传统名: @cytidine-3'-monophosphate
• 别名: Cytidine-3'-Monophosphate

登记号

• PubChem SID: 160965184; 46508759
• PubChem CID: 6328756

理论计算性质

JChem

• Acid pKa: 1.1037459
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -5.437901
• LogD (pH = 7.4): -6.7513914
• Log P: -3.4353178
• 摩尔折射率: 65.4177 cm^3
• 极化性: 26.073345 Å^3
• 极化表面积: 175.14 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: -1.99
• LOG S: -1.26
• 溶解度: 1.76e+01 g/l

详细说明

DrugBank - DB01961

Drug information: experimental