[(2R,3S,4R,5R)-3,4-bis(acetyloxy)-5-acetamido-6-({[(4-nitrophenyl)carbamoyl]oxy}imino)oxan-2-yl]methyl acetate

• ChemBase编号: 158918
• 分子式: C21H24N4O12
• 平均质量: 524.43486
• 单一同位素质量: 524.13907223
• SMILES: [C@@H]1([C@@H]([C@@H](/C(=N\OC(=O)Nc2ccc(cc2)[N+](=O)[O-])/O[C@H]1COC(=O)C)NC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O/C(=N/OC(=O)Nc2ccc(cc2)[N+](=O)[O-])/[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C21H24N4O12/c1-10(26)22-17-19(35-13(4)29)18(34-12(3)28)16(9-33-11(2)27)36-20(17)24-37-21(30)23-14-5-7-15(8-6-14)25(31)32/h5-8,16-19H,9H2,1-4H3,(H,22,26)(H,23,30)/b24-20+/t16-,17-,18-,19-/m1/s1
• InChIKey: VPLIDGXKILYSJS-HOWPJYOHSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4R,5R)-3,4-bis(acetyloxy)-5-acetamido-6-({[(4-nitrophenyl)carbamoyl]oxy}imino)oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4R,5R)-3,4-bis(acetyloxy)-5-acetamido-6-({[(4-nitrophenyl)carbamoyl]oxy}imino)oxan-2-yl]methyl acetate
• 别名: 2-(Acetylamino)-2-deoxy-N-[[[(4-nitrophenyl)amino]carbonyl]oxy]-D-gluconimidic Acid 3,4,6-Triacetate Δ-Lactone; O-(2-Acetamido-2-deoxy-3,4,6-tri-o-acetyl-D-glucopyranosylidene)amino N-(4-nitrophenyl)carbamate

登记号

• CAS号: 351421-19-7
• PubChem SID: 162253053
• PubChem CID: 71312739

理论计算性质

• Acid pKa: 11.458102
• 质子受体: 10
• 质子供体: 2
• LogD (pH = 5.5): 0.25705656
• LogD (pH = 7.4): 0.25702283
• Log P: 0.2570571
• 摩尔折射率: 119.0332 cm^3
• 极化性: 46.397167 Å^3
• 极化表面积: 213.74 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Light Yellow Foam

详细说明

Toronto Research Chemicals - A158380

A derivative of PugNAc (Cat. No. A15725), an inhibitor of glucosaminidase. May be used as a ligand for affinity chromatography.