{[(2S,3R,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

• ChemBase编号: 2192
• 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](COP(=O)(O)O)[C@H](O)[C@H]1O
• Canonical SMILES: O[C@@H]1[C@@H](O)[C@@H](O[C@H]1n1ccc(nc1=O)N)COP(=O)(O)O
• InChI: InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(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: IERHLVCPSMICTF-ZAKLUEHWSA-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}phosphonic acid
• IUPAC传统名: @cytidine-5'-monophosphate
• 别名: Cytidine-5'-Monophosphate; Cytosine Arabinose-5'-Phosphate

登记号

• CAS号: 84-52-6
• PubChem SID: 46507970; 160965645; 46505057
• PubChem CID: 5745914

理论计算性质

JChem

• Acid pKa: 1.3427212
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -5.362422
• LogD (pH = 7.4): -6.4509153
• Log P: -3.2894158
• 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: -2.05
• LOG S: -1.3
• 溶解度: 1.63e+01 g/l

详细说明

DrugBank - DB03403

• Drug Groups: experimental
• Description: Cytidine (dihydrogen phosphate). A cytosine nucleotide containing one phosphate group esterified to the sugar moiety in the 2', 3' or 5' position. [PubChem]

DrugBank - DB02456

Drug information: experimental