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

• ChemBase ID: 73637
• Molecular Formular: C13H19NO5S
• Molecular Mass: 301.35866
• Monoisotopic Mass: 301.09839371
• SMILES: S([C@@H]1O[C@H](CO)[C@H](O)[C@H]([C@@H]1O)O)Cc1ccc(cc1)N
• Canonical SMILES: OC[C@H]1O[C@@H](SCc2ccc(cc2)N)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C13H19NO5S/c14-8-3-1-7(2-4-8)6-20-13-12(18)11(17)10(16)9(5-15)19-13/h1-4,9-13,15-18H,5-6,14H2/t9-,10+,11-,12+,13+/m1/s1
• InChIKey: VNOKYKUWHBAQKG-FHUSYTEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4R,5R,6R)-2-{[(4-aminophenyl)methyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2S,3S,4R,5R,6R)-2-{[(4-aminophenyl)methyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: (2S,3R,4S,5R,6R)-2-[(4-Aminobenzyl)sulphanyl]-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol; 1-(4-Aminobenzylthio)-beta-D galactopyranose

Database IDs

• CAS Number: 35785-20-7
• MDL Number: MFCD00057540
• PubChem SID: 162038556
• PubChem CID: 71299263

CALCULATED PROPERTIES

• Acid pKa: 12.480158
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -0.80613023
• LogD (pH = 7.4): -0.7869067
• Log P: -0.7866523
• Molar Refractivity: 76.157 cm^3
• Polarizability: 29.94799 Å^3
• Polar Surface Area: 116.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211-215°C

Safety Information

• Storage Warning: Irritant