(2S,3S,4S,5S,6R)-2-[(4-aminophenyl)sulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol hydrochloride

• ChemBase编号: 84251
• 分子式: C12H18ClNO5S
• 平均质量: 323.79302
• 单一同位素质量: 323.05942136
• SMILES: Cl.Nc1ccc(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1
• Canonical SMILES: OC[C@H]1O[C@@H](Sc2ccc(cc2)N)[C@H]([C@H]([C@@H]1O)O)O.Cl
• InChI: InChI=1S/C12H17NO5S.ClH/c13-6-1-3-7(4-2-6)19-12-11(17)10(16)9(15)8(5-14)18-12;/h1-4,8-12,14-17H,5,13H2;1H/t8-,9-,10+,11+,12+;/m1./s1
• InChIKey: HKAFWLFFBCRHQI-ZYVSMTKISA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5S,6R)-2-[(4-aminophenyl)sulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol hydrochloride
• IUPAC传统名: (2S,3S,4S,5S,6R)-2-[(4-aminophenyl)sulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol hydrochloride
• 别名: 4-Aminophenyl-beta-D-thiomannopyranoside hydrochloride

登记号

• MDL号: MFCD00190751
• PubChem SID: 162071367
• PubChem CID: 71299485

理论计算性质

• LogD (pH = 7.4): -1.0296806
• Log P: -1.029464
• 摩尔折射率: 71.4204 cm^3
• 极化性: 28.095398 Å^3
• 极化表面积: 116.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.4691
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -1.0460526