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

• ChemBase ID: 224585
• Molecular Formular: C19H24N4O5S
• Molecular Mass: 420.48266
• Monoisotopic Mass: 420.14674089
• SMILES: n1([C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)c(=S)n(c(n1)c1ccccc1)CC=C
• Canonical SMILES: C=CCn1c(nn(c1=S)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)c1ccccc1
• InChI: InChI=1S/C19H24N4O5S/c1-3-9-22-17(12-7-5-4-6-8-12)21-23(19(22)29)18-14(20-11(2)25)16(27)15(26)13(10-24)28-18/h3-8,13-16,18,24,26-27H,1,9-10H2,2H3,(H,20,25)/t13-,14-,15-,16-,18-/m1/s1
• InChIKey: JUKJHIJAKYBLRJ-XSDHEKCYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280495
• PubChem CID: 22696098

CALCULATED PROPERTIES

• Acid pKa: 12.535767
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.6607899
• LogD (pH = 7.4): 0.6607872
• Log P: 0.6607902
• Molar Refractivity: 109.5465 cm^3
• Polarizability: 42.811462 Å^3
• Polar Surface Area: 117.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds