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

• ChemBase编号: 2076
• 分子式: C9H15N2O14P3
• 平均质量: 468.141683
• 单一同位素质量: 467.97361306
• SMILES: O[C@@H]1C[C@@H](O[C@H]1CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)n1ccc(=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)n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/t5-,6+,8-/m1/s1
• InChIKey: AHCYMLUZIRLXAA-GKROBHDKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 160965530; 46504646
• PubChem CID: 46936355

理论计算性质

JChem

• Acid pKa: 0.8752832
• 质子受体: 11
• 质子供体: 6
• LogD (pH = 5.5): -9.174247
• LogD (pH = 7.4): -9.904317
• Log P: -2.4817672
• 摩尔折射率: 83.6736 cm^3
• 极化性: 34.385967 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: -0.12
• LOG S: -1.73
• 溶解度: 8.63e+00 g/l

详细说明

DrugBank - DB02333

Drug information: experimental