[(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-5-acetamido-6-{[4-(propan-2-yl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}oxan-2-yl]methyl acetate

• ChemBase ID: 219772
• Molecular Formular: C24H31N5O8S
• Molecular Mass: 549.59664
• Monoisotopic Mass: 549.18933398
• SMILES: c1(n(c(nn1)c1ccncc1)C(C)C)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Sc2nnc(n2C(C)C)c2ccncc2)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C24H31N5O8S/c1-12(2)29-22(17-7-9-25-10-8-17)27-28-24(29)38-23-19(26-13(3)30)21(36-16(6)33)20(35-15(5)32)18(37-23)11-34-14(4)31/h7-10,12,18-21,23H,11H2,1-6H3,(H,26,30)/t18-,19-,20-,21-,23+/m1/s1
• InChIKey: SYAJICIOKVGHIH-GJTYKATRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-5-acetamido-6-{[4-(propan-2-yl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-5-acetamido-6-{[4-isopropyl-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]sulfanyl}oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164275682
• PubChem CID: 16409664

CALCULATED PROPERTIES

• Acid pKa: 12.520174
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.23625988
• LogD (pH = 7.4): 0.24418305
• Log P: 0.24428818
• Molar Refractivity: 144.9289 cm^3
• Polarizability: 53.583908 Å^3
• Polar Surface Area: 160.83 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds