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

• ChemBase编号: 2188
• 分子式: C10H17N2O14P3
• 平均质量: 482.168263
• 单一同位素质量: 481.98926312
• SMILES: Cc1cn([C@H]2C[C@@H](O)[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
• Canonical SMILES: O[C@@H]1C[C@@H](O[C@H]1CO[P@@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8-/m1/s1
• InChIKey: NHVNXKFIZYSCEB-GJMOJQLCSA-N

名称和登记号

名称

• IUPAC标准名: {[hydroxy({[hydroxy({[(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}phosphonic acid
• IUPAC传统名: @thymidine-5'-triphosphate
• 别名: Thymidine-5'-Triphosphate

登记号

• PubChem SID: 160965641; 46508083
• PubChem CID: 6324670

理论计算性质

JChem

• Acid pKa: 0.8752837
• 质子受体: 11
• 质子供体: 6
• LogD (pH = 5.5): -8.778685
• LogD (pH = 7.4): -9.507829
• Log P: -2.0862167
• 摩尔折射率: 88.0307 cm^3
• 极化性: 36.15249 Å^3
• 极化表面积: 238.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -0.09
• LOG S: -1.79
• 溶解度: 7.78e+00 g/l

详细说明

DrugBank - DB02452

Drug information: experimental