(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(propan-2-ylsulfanyl)oxane-3,4,5-triol

• ChemBase编号: 1632
• 分子式: C9H18O5S
• 平均质量: 238.30122
• 单一同位素质量: 238.08749468
• SMILES: CC(C)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• Canonical SMILES: OC[C@H]1O[C@@H](SC(C)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1
• InChIKey: BPHPUYQFMNQIOC-ZEBDFXRSSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(propan-2-ylsulfanyl)oxane-3,4,5-triol
• IUPAC传统名: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(isopropylsulfanyl)oxane-3,4,5-triol
• 别名: 1-(Isopropylthio)-Beta-Galactopyranside

登记号

• CAS号: 367-93-1
• PubChem SID: 46506884; 160965089
• PubChem CID: 2802070

理论计算性质

JChem

• Acid pKa: 12.480839
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.0125945
• LogD (pH = 7.4): -1.012598
• Log P: -1.0125945
• 摩尔折射率: 56.0606 cm^3
• 极化性: 22.944511 Å^3
• 极化表面积: 90.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.11
• LOG S: -0.27
• 溶解度: 1.28e+02 g/l

分子性质

理化性质

• 疏水性(logP): -1.26 [HANSCH,C ET AL. (1995)]

详细说明

DrugBank - DB01862

• Drug Groups: experimental
• Description: A non-metabolizable galactose analog that induces expression of the LAC operon. [PubChem]