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

• ChemBase编号: 3092
• 分子式: C9H14N2O11P2
• 平均质量: 388.161782
• 单一同位素质量: 388.00728254
• SMILES: O[C@@H]1C[C@@H](O[C@H]1CO[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)(OP(=O)(O)O)O)n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C9H14N2O11P2/c12-5-3-8(11-2-1-7(13)10-9(11)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,10,13,14)(H2,15,16,17)/t5-,6+,8-/m1/s1
• InChIKey: QHWZTVCCBMIIKE-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]phosphonic acid
• IUPAC传统名: @deoxyuridine-5'-diphosphate
• 别名: Deoxyuridine-5'-Diphosphate

登记号

• PubChem SID: 46508146; 160966536
• PubChem CID: 46936665

理论计算性质

JChem

• Acid pKa: 1.751748
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -6.4747376
• LogD (pH = 7.4): -7.106148
• Log P: -2.0599685
• 摩尔折射率: 72.8007 cm^3
• 极化性: 29.571127 Å^3
• 极化表面积: 192.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.99
• LOG S: -1.68
• 溶解度: 8.03e+00 g/l

详细说明

DrugBank - DB03413

Drug information: experimental