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

• ChemBase编号: 3322
• 分子式: C10H14N5O7P
• 平均质量: 347.221221
• 单一同位素质量: 347.06308444
• SMILES: Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
• Canonical SMILES: [N-]=[N+]=N[C@@H]1C[C@@H](O[C@H]1COP(=O)(O)O)n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C10H14N5O7P/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(22-8)4-21-23(18,19)20/h3,6-8H,2,4H2,1H3,(H,12,16,17)(H2,18,19,20)/t6-,7+,8-/m1/s1
• InChIKey: OIFWQOKDSPDILA-GJMOJQLCSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 160966763; 46506173
• PubChem CID: 46936750

理论计算性质

JChem

• Acid pKa: 1.2287312
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.9609718
• LogD (pH = 7.4): -4.06413
• Log P: -0.4222752
• 摩尔折射率: 72.5774 cm^3
• 极化性: 28.27125 Å^3
• 极化表面积: 154.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.04
• LOG S: -2.09
• 溶解度: 2.84e+00 g/l

详细说明

DrugBank - DB03666

Drug information: experimental