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

• ChemBase编号: 130102
• 分子式: C17H27N3O17P2
• 平均质量: 607.353702
• 单一同位素质量: 607.08156968
• SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n1ccc(=O)[nH]c1=O)O)O)CO)O)O
• Canonical SMILES: OC[C@H]1O[C@H](OP(=O)(OP(=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)NC(=O)C
• InChI: InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1
• InChIKey: LFTYTUAZOPRMMI-CFRASDGPSA-N

名称和登记号

名称

• IUPAC标准名: [({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphinic acid
• IUPAC传统名: udp-N-acetyl-α-D-glucosamine
• 别名: UDP-N-acetylglucosamine; UDP-GlcNAc; Uridine diphosphate N-acetylglucosamine

登记号

• CAS号: 7277-98-7
• PubChem SID: 162224387
• PubChem CID: 445675
• 维基百科标题: Uridine_diphosphate_N-acetylglucosamine

理论计算性质

• Acid pKa: 1.7372135
• 质子受体: 14
• 质子供体: 9
• LogD (pH = 5.5): -9.700449
• LogD (pH = 7.4): -10.033443
• Log P: -5.284643
• 摩尔折射率: 117.5571 cm^3
• 极化性: 48.479454 Å^3
• 极化表面积: 300.41 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false