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

• ChemBase编号: 1762
• 分子式: C10H16N3O8P
• 平均质量: 337.223101
• 单一同位素质量: 337.06750112
• SMILES: Cc1cn([C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)nc1N
• Canonical SMILES: O[C@@H]1[C@@H](O)[C@@H](O[C@H]1n1cc(C)c(nc1=O)N)COP(=O)(O)O
• InChI: InChI=1S/C10H16N3O8P/c1-4-2-13(10(16)12-8(4)11)9-7(15)6(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14-15H,3H2,1H3,(H2,11,12,16)(H2,17,18,19)/t5-,6-,7+,9+/m0/s1
• InChIKey: NJQONZSFUKNYOY-XZMZPDFPSA-N

名称和登记号

名称

• IUPAC标准名: {[(2S,3R,4R,5R)-5-(4-amino-5-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
• IUPAC传统名: [(2S,3R,4R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid
• 别名: 5-Methylcytidine-5'-Monophosphate

登记号

• PubChem SID: 46507228; 160965218
• PubChem CID: 5748377

理论计算性质

JChem

• Acid pKa: 1.502519
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -4.966522
• LogD (pH = 7.4): -6.0553603
• Log P: -3.082194
• 摩尔折射率: 69.7748 cm^3
• 极化性: 27.863186 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: -1.81
• LOG S: -1.34
• 溶解度: 1.53e+01 g/l

详细说明

DrugBank - DB01995

Drug information: experimental