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

• ChemBase编号: 2504
• 分子式: C15H18N2O12P2
• 平均质量: 480.257142
• 单一同位素质量: 480.03349729
• SMILES: O[C@H]1[C@H](CO[P@@](=O)(O)O[P@](=O)(O)Oc2ccccc2)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
• Canonical SMILES: O[C@H]1[C@H](CO[P@](=O)(O[P@@](=O)(Oc2ccccc2)O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C15H18N2O12P2/c18-11-6-7-17(15(21)16-11)14-13(20)12(19)10(27-14)8-26-30(22,23)29-31(24,25)28-9-4-2-1-3-5-9/h1-7,10,12-14,19-20H,8H2,(H,22,23)(H,24,25)(H,16,18,21)/t10-,12-,13+,14+/m0/s1
• InChIKey: ZHUWBKDWWGKIEN-SCUASFONSA-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(phenoxy)phosphoryl]oxy})phosphinic acid
• IUPAC传统名: @phenyl-uridine-5'-diphosphate
• 别名: Phenyl-Uridine-5'-Diphosphate

登记号

• PubChem SID: 46505810; 160965954
• PubChem CID: 46936490

理论计算性质

JChem

• Acid pKa: 1.6093409
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -5.38254
• LogD (pH = 7.4): -5.6744785
• Log P: -0.9246875
• 摩尔折射率: 98.5713 cm^3
• 极化性: 39.761787 Å^3
• 极化表面积: 201.39 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: 0.1
• LOG S: -1.94
• 溶解度: 5.51e+00 g/l

详细说明

DrugBank - DB02790

Drug information: experimental