(2S,3R)-2-amino-3-{[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}butanoic acid

• ChemBase编号: 178160
• 分子式: C18H32N2O13
• 平均质量: 484.45228
• 单一同位素质量: 484.19043909
• SMILES: [C@H]1([C@@H]([C@@H]([C@@H](O[C@H]1CO)O[C@H]1[C@H]([C@@H](O[C@@H]([C@H]1NC(=O)C)O[C@@H]([C@H](N)C(=O)O)C)CO)O)O)O)O
• Canonical SMILES: OC[C@@H]1O[C@H](O[C@@H]([C@@H](C(=O)O)N)C)[C@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)NC(=O)C
• InChI: InChI=1S/C18H32N2O13/c1-5(9(19)16(28)29)30-17-10(20-6(2)23)15(12(25)8(4-22)31-17)33-18-14(27)13(26)11(24)7(3-21)32-18/h5,7-15,17-18,21-22,24-27H,3-4,19H2,1-2H3,(H,20,23)(H,28,29)/t5-,7-,8-,9+,10-,11+,12+,13+,14-,15-,17+,18+/m1/s1
• InChIKey: VWNOCGQJSBAAFO-RBMHVKAPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-amino-3-{[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}butanoic acid
• IUPAC传统名: (2S,3R)-2-amino-3-{[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}butanoic acid
• 别名: O-[2-(Acetylamino)-2-deoxy-3-O-β-D-galactopyranosyl-α-D-galactopyranosyl]-L-threonine; Threonyl 2-Acetamido-2-deoxy-3-O-(β-D-galactopyranosyl)-α-D-galactopyranoside; T Epitope, Threonyl

登记号

• CAS号: 60280-58-2
• PubChem SID: 164234070
• PubChem CID: 11016372

理论计算性质

• Acid pKa: 1.7261004
• 质子受体: 14
• 质子供体: 9
• LogD (pH = 5.5): -7.3010807
• LogD (pH = 7.4): -7.31393
• Log P: -7.3010974
• 摩尔折射率: 102.3877 cm^3
• 极化性: 42.7407 Å^3
• 极化表面积: 250.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: White Solid
• 熔点: >170°C (dec.)

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - T020020

A cancer associated carbohydrate tumor antigen which may be effective as cancer specific targets for immunotherapy as well as in the development of diagnostic monoclonal antibodies. Has been used or considered for use in human vaccines.

参考文献

• Gambert, U., et al.: Bioorg. Med. Chem., 5, 1285 (1997)
• Yi, W., et al.: Biochem., 47, 1241 (1997)