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

• ChemBase编号: 3472
• 分子式: C9H13N2O9P
• 平均质量: 324.181281
• 单一同位素质量: 324.03586664
• SMILES: O[C@@H]1[C@@H](O)[C@@H](O[C@H]1COP(=O)(O)O)c1c[nH]c(=O)[nH]c1=O
• Canonical SMILES: O[C@@H]1[C@@H](O)[C@@H](O[C@H]1c1c[nH]c(=O)[nH]c1=O)COP(=O)(O)O
• InChI: InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6+,7-/m0/s1
• InChIKey: MOBMOJGXNHLLIR-YTLHQDLWSA-N

名称和登记号

名称

• IUPAC标准名: {[(2S,3R,4R,5S)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
• IUPAC传统名: @pseudouridine-5'-monophosphate
• 别名: Pseudouridine-5'-Monophosphate

登记号

• PubChem SID: 160966911; 46505814
• PubChem CID: 46936800

理论计算性质

JChem

• Acid pKa: 1.2291152
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): -5.6646924
• LogD (pH = 7.4): -6.753407
• Log P: -3.2237139
• 摩尔折射率: 63.3139 cm^3
• 极化性: 25.509138 Å^3
• 极化表面积: 174.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.86
• LOG S: -1.64
• 溶解度: 7.51e+00 g/l

详细说明

DrugBank - DB03829

Drug information: experimental