N-[(2R,4R,5S,6R)-2-{[(2R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-4-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

• ChemBase编号: 106092
• 分子式: C22H31N3O13
• 平均质量: 545.49384
• 单一同位素质量: 545.18568807
• SMILES: CC(=O)NC1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]1[C@H]([C@H](O[C@@H](C1NC(=O)C)Oc1ccc(cc1)[N+](=O)[O-])CO)O)CO)O)O
• Canonical SMILES: OC[C@H]1O[C@H](Oc2ccc(cc2)[N+](=O)[O-])C([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H](C1NC(=O)C)O)O)NC(=O)C
• InChI: InChI=1S/C22H31N3O13/c1-9(28)23-15-19(32)17(30)13(7-26)36-21(15)38-20-16(24-10(2)29)22(37-14(8-27)18(20)31)35-12-5-3-11(4-6-12)25(33)34/h3-6,13-22,26-27,30-32H,7-8H2,1-2H3,(H,23,28)(H,24,29)/t13-,14-,15?,16?,17-,18+,19-,20-,21+,22+/m1/s1
• InChIKey: HXQAUFSCNOLKJP-XMLHVCALSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,4R,5S,6R)-2-{[(2R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-4-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• IUPAC传统名: N-[(2R,4R,5S,6R)-2-{[(2R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-4-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• 别名: p-NITROPHENYL-2-ACETAMIDO-2-DEOXY-3-O-(2-ACETAMIDO-2-DEOXY-β-D-GLUCOPYRANOSYL)-α-D-GALACTOPYRANOSIDE

登记号

• CAS号: 125455-64-3
• PubChem SID: 162089018
• PubChem CID: 71299664

理论计算性质

• Acid pKa: 11.588891
• 质子受体: 13
• 质子供体: 7
• LogD (pH = 5.5): -3.00531
• LogD (pH = 7.4): -3.0053346
• Log P: -3.0053093
• 摩尔折射率: 122.1239 cm^3
• 极化性: 48.971577 Å^3
• 极化表面积: 242.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false