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

• ChemBase编号: 3114
• 分子式: C9H14N2O12P2
• 平均质量: 404.161182
• 单一同位素质量: 404.00219716
• SMILES: O[C@H]1[C@H](CO[P@@](=O)(O)OP(=O)(O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
• Canonical SMILES: O[C@H]1[C@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7+,8+/m0/s1
• InChIKey: XCCTYIAWTASOJW-ZAKLUEHWSA-N

名称和登记号

名称

• IUPAC标准名: [({[(2S,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
• IUPAC传统名: @uridine-5'-diphosphate
• 别名: Uridine-5'-Diphosphate

登记号

• CAS号: 58-98-0
• PubChem SID: 46505736; 160966558
• PubChem CID: 6101632

理论计算性质

JChem

• Acid pKa: 1.751743
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): -7.37538
• LogD (pH = 7.4): -8.00681
• Log P: -2.9606066
• 摩尔折射率: 74.3114 cm^3
• 极化性: 30.312477 Å^3
• 极化表面积: 212.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -0.94
• LOG S: -1.66
• 溶解度: 8.89e+00 g/l

详细说明

DrugBank - DB03435

• Drug Groups: experimental
• Description: A uracil nucleotide containing a pyrophosphate group esterified to C5 of the sugar moiety. [PubChem]