(2R,3R,5R)-2-{[(2S,3R,6R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-5-methyl-4-(methylamino)oxane-3,5-diol

• ChemBase编号: 169578
• 分子式: C13H27N3O6
• 平均质量: 321.36998
• 单一同位素质量: 321.1899856
• SMILES: O[C@H]1[C@@H](C([C@@H](CC1N)N)O[C@@H]1[C@@H](C([C@](CO1)(O)C)NC)O)O
• Canonical SMILES: CNC1[C@@H](O)[C@H](OC[C@]1(C)O)OC1[C@H](N)CC([C@H]([C@@H]1O)O)N
• InChI: InChI=1S/C13H27N3O6/c1-13(20)4-21-12(9(19)11(13)16-2)22-10-6(15)3-5(14)7(17)8(10)18/h5-12,16-20H,3-4,14-15H2,1-2H3/t5?,6-,7-,8+,9-,10?,11?,12-,13+/m1/s1
• InChIKey: ONKJLIUSEXIAKL-VJGRRVINSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,5R)-2-{[(2S,3R,6R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-5-methyl-4-(methylamino)oxane-3,5-diol
• IUPAC传统名: (2R,3R,5R)-2-{[(2S,3R,6R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-5-methyl-4-(methylamino)oxane-3,5-diol
• 别名: 2-Deoxy-6-O-[3-deoxy-4-C-methyl-3-(methylamino)-β-L-arabinopyranosyl]-D-streptamine Triacetate; Garamine Triacetate Salt (Gentamicin Impurity)

登记号

• PubChem SID: 162263710
• PubChem CID: 71317041

理论计算性质

• Acid pKa: 12.5102415
• 质子受体: 9
• 质子供体: 7
• LogD (pH = 5.5): -12.141459
• LogD (pH = 7.4): -8.299577
• Log P: -3.839704
• 摩尔折射率: 75.514 cm^3
• 极化性: 31.786764 Å^3
• 极化表面积: 163.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Off-White to Pale Yellow Solid

安全信息

• 保存条件: Hygroscopic, Refrigerator, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - G245300

Gentamicin (G360600) impurity.

参考文献

• Von Ahsen, U., et al.: J. Mol. Biol., 226, 935 (1992)
• Grahek, R., et al.: J. Pharm. Biomed. Anal., 50, 1037 (1992)