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

• ChemBase编号: 3856
• 分子式: C10H15N2O9P
• 平均质量: 338.207861
• 单一同位素质量: 338.0515167
• SMILES: Cc1cn([C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)[nH]c1=O
• Canonical SMILES: O[C@@H]1[C@@H](O)[C@@H](O[C@H]1n1cc(C)c(=O)[nH]c1=O)COP(=O)(O)O
• InChI: InChI=1S/C10H15N2O9P/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(21-9)3-20-22(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,11,15,16)(H2,17,18,19)/t5-,6-,7+,9+/m0/s1
• InChIKey: IGWHDMPTQKSDTL-XZMZPDFPSA-N

名称和登记号

名称

• IUPAC标准名: {[(2S,3R,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid
• IUPAC传统名: [(2S,3R,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxyphosphonic acid
• 别名: 5-Methyluridine 5'-Monophosphate

登记号

• PubChem SID: 160967293; 46506731
• PubChem CID: 46936930

理论计算性质

JChem

• Acid pKa: 1.2255027
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -4.5847974
• LogD (pH = 7.4): -5.674283
• Log P: -2.1432576
• 摩尔折射率: 67.7956 cm^3
• 极化性: 27.293175 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: -1.67
• LOG S: -1.58
• 溶解度: 8.91e+00 g/l

详细说明

DrugBank - DB04243

Drug information: experimental