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

• ChemBase ID: 224307
• Molecular Formular: C20H28N4O5S
• Molecular Mass: 436.52512
• Monoisotopic Mass: 436.17804102
• SMILES: n1(c(=S)n(c(n1)c1ccccc1)CC(C)C)[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)NC(=O)C)n1nc(n(c1=S)CC(C)C)c1ccccc1
• InChI: InChI=1S/C20H28N4O5S/c1-11(2)9-23-18(13-7-5-4-6-8-13)22-24(20(23)30)19-15(21-12(3)26)17(28)16(27)14(10-25)29-19/h4-8,11,14-17,19,25,27-28H,9-10H2,1-3H3,(H,21,26)/t14-,15-,16-,17-,19-/m1/s1
• InChIKey: LLLAKLIVOZEXOH-VYIWNADRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280217
• PubChem CID: 22696173

CALCULATED PROPERTIES

• Acid pKa: 12.573404
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.1738433
• LogD (pH = 7.4): 1.1738409
• Log P: 1.1738436
• Molar Refractivity: 114.128 cm^3
• Polarizability: 44.891563 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