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

• ChemBase ID: 219455
• Molecular Formular: C23H29N5O8S
• Molecular Mass: 535.57006
• Monoisotopic Mass: 535.17368391
• SMILES: c1(n(c(nn1)c1ccncc1)CC)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: CCn1c(nnc1c1ccncc1)S[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1NC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C23H29N5O8S/c1-6-28-21(16-7-9-24-10-8-16)26-27-23(28)37-22-18(25-12(2)29)20(35-15(5)32)19(34-14(4)31)17(36-22)11-33-13(3)30/h7-10,17-20,22H,6,11H2,1-5H3,(H,25,29)/t17-,18-,19-,20-,22+/m1/s1
• InChIKey: OJEBQBHXKXOIPU-DOSYZEEDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275365
• PubChem CID: 16409360

CALCULATED PROPERTIES

• Acid pKa: 12.478172
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.18043894
• LogD (pH = 7.4): -0.17239387
• Log P: -0.17228685
• Molar Refractivity: 140.5101 cm^3
• Polarizability: 51.758015 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