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

• ChemBase编号: 2685
• 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](F)[C@@H](O)[C@@H]1O
• 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]1O)O)F
• InChI: InChI=1S/C15H23FN2O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)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+/m1/s1
• InChIKey: NGTCPFGWXMBZEP-IRCXUGDUSA-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]({[(2S,3R,4S,5S,6R)-3-fluoro-4,5-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[(2S,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphinic acid
• 别名: Uridine-5'-Diphosphate-2-Deoxy-2-Fluoro-Alpha-D-Galactose; Uridine-5'-Monophosphate 2-Deoxy-2-Fluoro-Galactopyranosyl-Monophosphate Ester

登记号

• PubChem SID: 160966134; 46506848; 46509153
• PubChem CID: 46936545

理论计算性质

JChem

• Acid pKa: 1.7111595
• 质子受体: 13
• 质子供体: 8
• LogD (pH = 5.5): -8.534434
• LogD (pH = 7.4): -8.854638
• Log P: -4.1055164
• 摩尔折射率: 104.7637 cm^3
• 极化性: 43.460922 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: -0.94
• LOG S: -1.42
• 溶解度: 2.17e+01 g/l

详细说明

DrugBank - DB03488

Drug information: experimental

DrugBank - DB02976

Drug information: experimental