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

• ChemBase编号: 2278
• 分子式: C12H18N2O12P2
• 平均质量: 444.225042
• 单一同位素质量: 444.03349729
• SMILES: CC(=O)O[C@H]1C[C@H](O[C@@H]1CO[P@@](=O)(O)OP(=O)(O)O)n1cc(C)c(=O)[nH]c1=O
• Canonical SMILES: CC(=O)O[C@H]1C[C@H](O[C@@H]1CO[P@](=O)(OP(=O)(O)O)O)n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C12H18N2O12P2/c1-6-4-14(12(17)13-11(6)16)10-3-8(24-7(2)15)9(25-10)5-23-28(21,22)26-27(18,19)20/h4,8-10H,3,5H2,1-2H3,(H,21,22)(H,13,16,17)(H2,18,19,20)/t8-,9+,10-/m0/s1
• InChIKey: UWSIAAWKEICIJY-AEJSXWLSSA-N

名称和登记号

名称

• IUPAC标准名: [({[(2R,3S,5S)-3-(acetyloxy)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
• IUPAC传统名: {[(2R,3S,5S)-3-(acetyloxy)-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid
• 别名: 3'-O-Acetylthymidine-5'-Diphosphate

登记号

• PubChem SID: 46506629; 160965731
• PubChem CID: 46936421

理论计算性质

JChem

• Acid pKa: 1.7517467
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -5.638051
• LogD (pH = 7.4): -6.2685337
• Log P: -1.2232927
• 摩尔折射率: 86.3093 cm^3
• 极化性: 35.186092 Å^3
• 极化表面积: 198.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.41
• LOG S: -1.91
• 溶解度: 5.43e+00 g/l

详细说明

DrugBank - DB02549

Drug information: experimental