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

• ChemBase ID: 224286
• Molecular Formular: C21H30N4O5S
• Molecular Mass: 450.5517
• Monoisotopic Mass: 450.19369108
• 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)CCCCC
• Canonical SMILES: CCCCCn1c(nn(c1=S)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)c1ccccc1
• InChI: InChI=1S/C21H30N4O5S/c1-3-4-8-11-24-19(14-9-6-5-7-10-14)23-25(21(24)31)20-16(22-13(2)27)18(29)17(28)15(12-26)30-20/h5-7,9-10,15-18,20,26,28-29H,3-4,8,11-12H2,1-2H3,(H,22,27)/t15-,16-,17-,18-,20-/m1/s1
• InChIKey: HIPCFDOXSJAFBS-HGJKNBTDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280196
• PubChem CID: 22696303

CALCULATED PROPERTIES

• Acid pKa: 12.533807
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.6980078
• LogD (pH = 7.4): 1.6980051
• Log P: 1.6980081
• Molar Refractivity: 118.8584 cm^3
• Polarizability: 46.725845 Å^3
• Polar Surface Area: 117.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds