[(2R,3R,4R,5S,6R)-6-({[({[(2S,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

• ChemBase编号: 2283
• 分子式: C15H24N2O19P2S
• 平均质量: 630.365582
• 单一同位素质量: 630.01692082
• SMILES: O[C@@H]1[C@@H](O)[C@H](CS(=O)(=O)O)O[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]1O
• Canonical SMILES: O[C@H]1[C@H](CO[P@](=O)(O[P@@](=O)(O[C@H]2O[C@@H](CS(=O)(=O)O)[C@@H]([C@H]([C@@H]2O)O)O)O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C15H24N2O19P2S/c18-7-1-2-17(15(24)16-7)13-11(22)8(19)5(33-13)3-32-37(25,26)36-38(27,28)35-14-12(23)10(21)9(20)6(34-14)4-39(29,30)31/h1-2,5-6,8-14,19-23H,3-4H2,(H,25,26)(H,27,28)(H,16,18,24)(H,29,30,31)/t5-,6-,8-,9-,10+,11+,12-,13+,14+/m0/s1
• InChIKey: FQANCGQCBCUSMI-LJMZODOWSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4R,5S,6R)-6-({[({[(2S,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• IUPAC传统名: [(2R,3R,4R,5S,6R)-6-[({[(2S,3R,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• 别名: Sulfoquinovose-Uridine-C1,5'-Diphosphate

登记号

• PubChem SID: 160965736; 46508966
• PubChem CID: 46936423

理论计算性质

JChem

• Acid pKa: -1.2682246
• 质子受体: 16
• 质子供体: 9
• LogD (pH = 5.5): -12.091024
• LogD (pH = 7.4): -12.411726
• Log P: -5.2862153
• 摩尔折射率: 114.8498 cm^3
• 极化性: 48.495525 Å^3
• 极化表面积: 325.68 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.2
• LOG S: -1.41
• 溶解度: 2.45e+01 g/l

详细说明

DrugBank - DB02554

Drug information: experimental