{[(2S,3R,5R)-3-hydroxy-5-(5-methyl-6-oxo-1,6-dihydropyridin-3-yl)oxolan-2-yl]methoxy}phosphonic acid

• ChemBase编号: 3686
• 分子式: C11H16NO7P
• 平均质量: 305.221001
• 单一同位素质量: 305.06643849
• SMILES: Cc1cc(c[nH]c1=O)[C@H]1C[C@@H](O)[C@H](COP(=O)(O)O)O1
• Canonical SMILES: O[C@@H]1C[C@@H](O[C@H]1COP(=O)(O)O)c1c[nH]c(=O)c(c1)C
• InChI: InChI=1S/C11H16NO7P/c1-6-2-7(4-12-11(6)14)9-3-8(13)10(19-9)5-18-20(15,16)17/h2,4,8-10,13H,3,5H2,1H3,(H,12,14)(H2,15,16,17)/t8-,9-,10+/m1/s1
• InChIKey: MUWYCJQCZPFLFI-BBBLOLIVSA-N

名称和登记号

名称

• IUPAC标准名: {[(2S,3R,5R)-3-hydroxy-5-(5-methyl-6-oxo-1,6-dihydropyridin-3-yl)oxolan-2-yl]methoxy}phosphonic acid
• IUPAC传统名: [(2S,3R,5R)-3-hydroxy-5-(5-methyl-6-oxo-1H-pyridin-3-yl)oxolan-2-yl]methoxyphosphonic acid
• 别名: (5-Methyl-6-Oxo-1,6-Dihydro-Pyridin-3-Yl)-1,2-Dideoxy-Ribofuranose-5-Monophosphate

登记号

• PubChem SID: 160967124; 46506947
• PubChem CID: 46936875

理论计算性质

JChem

• Acid pKa: 1.2364285
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.8576834
• LogD (pH = 7.4): -4.938272
• Log P: -1.4179051
• 摩尔折射率: 68.5748 cm^3
• 极化性: 26.748602 Å^3
• 极化表面积: 125.32 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: -1.22
• LOG S: -1.86
• 溶解度: 4.26e+00 g/l

详细说明

DrugBank - DB04060

Drug information: experimental