N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-phenyl-2-sulfanylidene-2,3-dihydro-1,3,4-oxadiazol-3-yl)oxan-3-yl]acetamide

• ChemBase ID: 224375
• Molecular Formular: C16H19N3O6S
• Molecular Mass: 381.40356
• Monoisotopic Mass: 381.09945634
• SMILES: n1([C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)nc(oc1=S)c1ccccc1
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)NC(=O)C)n1nc(oc1=S)c1ccccc1
• InChI: InChI=1S/C16H19N3O6S/c1-8(21)17-11-13(23)12(22)10(7-20)24-15(11)19-16(26)25-14(18-19)9-5-3-2-4-6-9/h2-6,10-13,15,20,22-23H,7H2,1H3,(H,17,21)/t10-,11-,12-,13-,15-/m1/s1
• InChIKey: DEYGAHIVSPRIDI-FTQJZPFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-phenyl-2-sulfanylidene-2,3-dihydro-1,3,4-oxadiazol-3-yl)oxan-3-yl]acetamide
• IUPAC Traditional name: N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)oxan-3-yl]acetamide

Database IDs

• PubChem SID: 164280285
• PubChem CID: 22696070

CALCULATED PROPERTIES

• Acid pKa: 12.376727
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.073157966
• LogD (pH = 7.4): 0.07315405
• Log P: 0.073158264
• Molar Refractivity: 93.5373 cm^3
• Polarizability: 37.15132 Å^3
• Polar Surface Area: 123.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds