[(2R,3S,4R,5R,6S)-4-(acetyloxy)-5-acetamido-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate

• ChemBase编号: 175286
• 分子式: C18H22N2O10
• 平均质量: 426.37468
• 单一同位素质量: 426.12744491
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)Oc1ccc(cc1)[N+](=O)[O-])NC(=O)C)OC(=O)C)O
• Canonical SMILES: CC(=O)N[C@@H]1[C@@H](O[C@H]([C@H]([C@@H]1OC(=O)C)O)COC(=O)C)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C18H22N2O10/c1-9(21)19-15-17(28-11(3)23)16(24)14(8-27-10(2)22)30-18(15)29-13-6-4-12(5-7-13)20(25)26/h4-7,14-18,24H,8H2,1-3H3,(H,19,21)/t14-,15-,16-,17-,18-/m1/s1
• InChIKey: JUHIIFBVHGQNAI-DUQPFJRNSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4R,5R,6S)-4-(acetyloxy)-5-acetamido-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4R,5R,6S)-4-(acetyloxy)-5-acetamido-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
• 别名: 4-Nitrophenyl 2-(Acetylamino)-2-deoxy-β-D-glucopyranoside 3,6-Diacetate; p-Nitrophenyl 2-Acetamido-2-deoxy-3,6-di-O-acetyl-β-D-glucopyranoside

登记号

• CAS号: 61891-87-0
• PubChem SID: 164231196
• PubChem CID: 71307196

理论计算性质

• Acid pKa: 11.691576
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.06418826
• LogD (pH = 7.4): -0.064207554
• Log P: -0.06418778
• 摩尔折射率: 96.9123 cm^3
• 极化性: 38.624462 Å^3
• 极化表面积: 166.21 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; DMF; DMSO
• 外观: White Solid