(2R,3R,4S,5R,6R)-2-[(1S,2S)-1-amino-2-chloropropyl]-6-(methylsulfanyl)oxane-3,4,5-triol

• ChemBase编号: 173462
• 分子式: C9H18ClNO4S
• 平均质量: 271.76152
• 单一同位素质量: 271.06450674
• SMILES: [C@H]1([C@@H]([C@@H]([C@H](O[C@H]1[C@@H]([C@@H](Cl)C)N)SC)O)O)O
• Canonical SMILES: CS[C@H]1O[C@@H]([C@@H]([C@@H](Cl)C)N)[C@@H]([C@@H]([C@@H]1O)O)O
• InChI: InChI=1S/C9H18ClNO4S/c1-3(10)4(11)8-6(13)5(12)7(14)9(15-8)16-2/h3-9,12-14H,11H2,1-2H3/t3-,4+,5-,6+,7+,8+,9+/m0/s1
• InChIKey: TVVQUVMUAMNLLX-WCFBUKAXSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S,5R,6R)-2-[(1S,2S)-1-amino-2-chloropropyl]-6-(methylsulfanyl)oxane-3,4,5-triol
• IUPAC传统名: (2R,3R,4S,5R,6R)-2-[(1S,2S)-1-amino-2-chloropropyl]-6-(methylsulfanyl)oxane-3,4,5-triol
• 别名: Methyl 6-Amino-7-chloro-6,7,8-trideoxy-1-thio-D-erythro-α-D-galacto-octopyranoside; Methyl 7-Chloro-7-deoxy-1-thiolincosaminide

登记号

• CAS号: 22965-79-3
• PubChem SID: 164229372
• PubChem CID: 53485980

理论计算性质

• Acid pKa: 12.492843
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.055369
• LogD (pH = 7.4): -1.3757694
• Log P: -0.5444714
• 摩尔折射率: 61.8846 cm^3
• 极化性: 25.691162 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - M294505

Intermediate in the preparation of lincomycin derived antibiotics.

参考文献

• Alexander, J., et al.: J. Med. Chem., 39, 480 (1996)