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

• ChemBase编号: 154488
• 分子式: C16H28N2O11
• 平均质量: 424.40032
• 单一同位素质量: 424.16930973
• SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]1[C@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O)CO)O)O
• Canonical SMILES: OC[C@H]1OC(O)[C@@H]([C@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O)NC(=O)C
• InChI: InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)11(23)7(3-19)28-16(9)29-14-10(18-6(2)22)15(26)27-8(4-20)12(14)24/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12+,13-,14-,15?,16-/m1/s1
• InChIKey: FJGXDMQHNYEUHI-GGIAXZSGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,3R,4R,5R,6R)-2-{[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• IUPAC传统名: N-[(2S,3R,4R,5R,6R)-2-{[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• 别名: α-GalNAc-(1?3)-GalNAc; Forssman disaccharide

登记号

• MDL号: MFCD05664635
• PubChem SID: 162248627
• PubChem CID: 46906085

理论计算性质

• Acid pKa: 11.497845
• 质子受体: 11
• 质子供体: 8
• LogD (pH = 5.5): -5.2794456
• LogD (pH = 7.4): -5.2794785
• Log P: -5.279445
• 摩尔折射率: 90.5393 cm^3
• 极化性: 37.461098 Å^3
• 极化表面积: 207.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥97.0% (TLC)
• Empirical Formula (Hill Notation): C16H28N2O11