(2S,4S,5S)-4-amino-2-{[(1S,4S,6R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-6-(hydroxymethyl)oxane-3,5-diol

• ChemBase编号: 166015
• 分子式: C12H25N3O7
• 平均质量: 323.3428
• 单一同位素质量: 323.16925016
• SMILES: [C@@H]1([C@@H](C[C@@H](C(C1O)O)N)N)O[C@H]1OC([C@H]([C@@H](C1O)N)O)CO
• Canonical SMILES: OCC1O[C@H](O[C@H]2[C@H](N)C[C@@H](C(C2O)O)N)C([C@H]([C@@H]1O)N)O
• InChI: InChI=1S/C12H25N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-9(19)6(15)8(18)5(2-16)21-12/h3-12,16-20H,1-2,13-15H2/t3-,4+,5?,6-,7?,8+,9?,10?,11-,12+/m0/s1
• InChIKey: WPYNTQYMFOTKRF-OYMVJXOKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5S)-4-amino-2-{[(1S,4S,6R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-6-(hydroxymethyl)oxane-3,5-diol
• IUPAC传统名: (2S,4S,5S)-4-amino-2-{[(1S,4S,6R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-6-(hydroxymethyl)oxane-3,5-diol
• 别名: 6-O-(3-Amino-3-deoxy-α-D-glucopyranosyl)-2-deoxy-D-streptamine; 4-O-(3-Amino-3-deoxy-α-D-glucopyranosyl)-2-deoxy-L-Streptamine; Antibiotic NK 1012-2; Tobramycin A; Deoxystreptamine-kanosaminide

登记号

• CAS号: 20744-51-8
• PubChem SID: 162260148
• PubChem CID: 71315512

理论计算性质

• Acid pKa: 12.501202
• 质子受体: 10
• 质子供体: 8
• LogD (pH = 5.5): -13.215497
• LogD (pH = 7.4): -9.243694
• Log P: -5.183196
• 摩尔折射率: 72.0637 cm^3
• 极化性: 30.648256 Å^3
• 极化表面积: 197.67 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: Water
• 外观: Off-White Solid
• 熔点: >135°C (dec.)

安全信息

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

详细说明

Toronto Research Chemicals - D263510

An impurity of Tobramycin (T524000).

参考文献

• Brandl, M. et al.: Drug Dev. Ind. Pharm., 18, 1423 (1992)
• Murase, M. et al.: Prog. Antimicrob. Anticancer Chemother., Proc. Int. Congr. Chemother., 6, 1098 (1992)