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

• ChemBase编号: 2930
• 分子式: C10H16N3O7P
• 平均质量: 321.223701
• 单一同位素质量: 321.0725865
• SMILES: Cc1cn([C@H]2C[C@@H](N)[C@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
• Canonical SMILES: N[C@@H]1C[C@@H](O[C@H]1COP(=O)(O)O)n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(20-8)4-19-21(16,17)18/h3,6-8H,2,4,11H2,1H3,(H,12,14,15)(H2,16,17,18)/t6-,7+,8-/m1/s1
• InChIKey: BQZMHQZNZNBJNF-GJMOJQLCSA-N

名称和登记号

名称

• IUPAC标准名: {[(2R,3R,5R)-3-amino-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-amino-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxyphosphonic acid
• 别名: Phosphoric Acid Mono-[3-Amino-5-(5-Methyl-2,4-Dioxo-3,4-Dihydro-2h-Pyrimidin-1-Yl)-Tetrahydro-Furan-2-Ylmethyl] Ester

登记号

• PubChem SID: 160966377; 46507265
• PubChem CID: 46936617

理论计算性质

JChem

• Acid pKa: 1.2644653
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -2.424078
• LogD (pH = 7.4): -3.4862916
• Log P: -2.3620174
• 摩尔折射率: 67.9424 cm^3
• 极化性: 27.366985 Å^3
• 极化表面积: 151.42 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: -1.6
• LOG S: -1.76
• 溶解度: 5.61e+00 g/l

详细说明

DrugBank - DB03233

Drug information: experimental