[3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl phosphate

• ChemBase编号: 129898
• 分子式: C10H13N2O8P--
• 平均质量: 320.192581
• 单一同位素质量: 320.04095202
• SMILES: Cc1cn(C2CC(O)C(COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O
• Canonical SMILES: OC1CC(OC1COP(=O)([O-])[O-])n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/p-2
• InChIKey: GYOZYWVXFNDGLU-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: [3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl phosphate
• IUPAC传统名: thymidine monophosphate
• 别名: Thymidine monophosphate

登记号

• Beilstein号: 3916216
• PubChem SID: 162224184
• PubChem CID: 4073694; 16755631
• CHEBI ID: 26999
• CHEMBL: 394429
• Chemspider ID: 10239189
• 维基百科标题: Thymidine_monophosphate

理论计算性质

• Acid pKa: 1.2327578
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.682989
• LogD (pH = 7.4): -4.7672625
• Log P: -1.2426196
• 摩尔折射率: 64.0415 cm^3
• 极化性: 26.3301 Å^3
• 极化表面积: 151.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true