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

• ChemBase编号: 154526
• 分子式: C11H20N2O8
• 平均质量: 308.2851
• 单一同位素质量: 308.12196561
• SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OC[C@@H](C(=O)O)N)CO)O)O
• Canonical SMILES: OC[C@H]1O[C@H](OC[C@@H](C(=O)O)N)[C@@H]([C@H]([C@H]1O)O)NC(=O)C
• InChI: InChI=1S/C11H20N2O8/c1-4(15)13-7-9(17)8(16)6(2-14)21-11(7)20-3-5(12)10(18)19/h5-9,11,14,16-17H,2-3,12H2,1H3,(H,13,15)(H,18,19)/t5-,6+,7+,8-,9+,11-/m0/s1
• InChIKey: REDMNGDGDYFZRE-WKWISIMFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanoic acid
• IUPAC传统名: GalNAcα1-Ser
• 别名: GalNac-α-1-O-serine; O-[2-(Acetylamino)-2-deoxy-α-D-galactopyranosyl]-L-serine; Tn Antigen; Serinyl 2-Acetamido-2-deoxy-α-galactopyranoside; N-Acetyl-α-D-galactosaminyl-1-O-serine; Tn Epitope

登记号

• CAS号: 67262-86-6
• MDL号: MFCD01863462
• PubChem SID: 162248665
• PubChem CID: 447272

理论计算性质

• Acid pKa: 1.8044195
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -5.9466543
• LogD (pH = 7.4): -5.961738
• Log P: -5.946677
• 摩尔折射率: 65.5556 cm^3
• 极化性: 27.125751 Å^3
• 极化表面积: 171.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Water
• 外观: Off-White to Yellow Solid
• 熔点: 182-188°C (dec.)

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• 保存注意事项: HYGROSCOPIC
• 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: ≥99.0% (TLC)
• Empirical Formula (Hill Notation): C11H20N2O8

详细说明

Toronto Research Chemicals - T020050

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

• Springer, G., et al.: Science, 224, 1198 (1984)
• Springer, G., et al.: J. Mol. Med., 75, 594 (1984)
• Iida, S., et al.: J. Biol. Chem., 274, 10697 (1984)
• Wu, A., et al.: Biochem. J., 371, 311 (1984)