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

• ChemBase编号: 2436
• 分子式: C9H13N2O9P
• 平均质量: 324.181281
• 单一同位素质量: 324.03586664
• SMILES: OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(=O)(O)O)n1ccc(=O)[nH]c1=O
• Canonical SMILES: OC[C@@H]1O[C@H]([C@@H]([C@H]1OP(=O)(O)O)O)n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6+,7-,8+/m0/s1
• InChIKey: FOGRQMPFHUHIGU-VXUIKNBNSA-N

名称和登记号

名称

• IUPAC标准名: {[(2S,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid
• IUPAC传统名: @3'-uridinemonophosphate
• 别名: 3'-Uridinemonophosphate; 1-(3-O-Phosphono-Beta-L-Arabinofuranosyl)Pyrimidine-2,4(1h,3h)-Dione

登记号

• PubChem SID: 46505978; 160965887; 46507236
• PubChem CID: 46936464

理论计算性质

JChem

• Acid pKa: 0.87477887
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -5.0558267
• LogD (pH = 7.4): -6.3712187
• Log P: -2.538808
• 摩尔折射率: 63.4385 cm^3
• 极化性: 25.509138 Å^3
• 极化表面积: 165.86 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: -1.75
• LOG S: -1.4
• 溶解度: 1.29e+01 g/l

详细说明

DrugBank - DB02805

Drug information: experimental

DrugBank - DB02714

Drug information: experimental