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

• ChemBase ID: 84251
• Molecular Formular: C12H18ClNO5S
• Molecular Mass: 323.79302
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4S,5S,6R)-2-[(4-aminophenyl)sulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol hydrochloride
• IUPAC Traditional name: (2S,3S,4S,5S,6R)-2-[(4-aminophenyl)sulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol hydrochloride
• Synonyms: 4-Aminophenyl-beta-D-thiomannopyranoside hydrochloride

Database IDs

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

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.0296806
• Log P: -1.029464
• Molar Refractivity: 71.4204 cm^3
• Polarizability: 28.095398 Å^3
• Polar Surface Area: 116.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.4691
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -1.0460526