[({[(2S,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4S,5R,6S)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphinic acid

• ChemBase编号: 3719
• 分子式: C15H23FN2O16P2
• 平均质量: 568.2928452
• 单一同位素质量: 568.05068415
• SMILES: OC[C@@H]1O[C@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H](O)[C@H]1F
• Canonical SMILES: OC[C@@H]1O[C@H](O[P@](=O)(O[P@@](=O)(OC[C@@H]2O[C@H]([C@@H]([C@H]2O)O)n2ccc(=O)[nH]c2=O)O)O)[C@H]([C@@H]([C@H]1F)O)O
• InChI: InChI=1S/C15H23FN2O16P2/c16-8-5(3-19)32-14(12(24)10(8)22)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8-,9-,10+,11+,12-,13+,14+/m0/s1
• InChIKey: OAPPZHVTNHJVAL-LJMZODOWSA-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]({[(2R,3S,4S,5R,6S)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphinic acid
• IUPAC传统名: {[(2S,3R,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(2R,3S,4S,5R,6S)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphinic acid
• 别名: Uridine-5'-Diphosphate-4-Deoxy-4-Fluoro-Alpha-D-Galactose

登记号

• PubChem SID: 160967157; 46506586
• PubChem CID: 46936887

理论计算性质

JChem

• Acid pKa: 1.7125988
• 质子受体: 13
• 质子供体: 8
• LogD (pH = 5.5): -8.533947
• LogD (pH = 7.4): -8.8546295
• Log P: -4.1055164
• 摩尔折射率: 104.7637 cm^3
• 极化性: 43.46071 Å^3
• 极化表面积: 271.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -0.97
• LOG S: -1.43
• 溶解度: 2.13e+01 g/l

详细说明

DrugBank - DB04097

Drug information: experimental