[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-6-(4-azidobutoxy)-5-acetamidooxan-2-yl]methyl acetate

• ChemBase ID: 183410
• Molecular Formular: C18H28N4O9
• Molecular Mass: 444.43632
• Monoisotopic Mass: 444.1856285
• SMILES: [C@H]1([C@H]([C@@H](O[C@@H]([C@H]1OC(=O)C)COC(=O)C)OCCCCN=[N+]=[N-])NC(=O)C)OC(=O)C
• Canonical SMILES: [N-]=[N+]=NCCCCO[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/C18H28N4O9/c1-10(23)21-15-17(30-13(4)26)16(29-12(3)25)14(9-28-11(2)24)31-18(15)27-8-6-5-7-20-22-19/h14-18H,5-9H2,1-4H3,(H,21,23)/t14-,15-,16-,17-,18-/m1/s1
• InChIKey: SBHZJIIYYVCKSC-DUQPFJRNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-6-(4-azidobutoxy)-5-acetamidooxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-6-(4-azidobutoxy)-5-acetamidooxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164239320
• PubChem CID: 14428606

CALCULATED PROPERTIES

• Acid pKa: 12.218714
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.6605527
• LogD (pH = 7.4): -0.66055834
• Log P: -0.5465068
• Molar Refractivity: 101.3252 cm^3
• Polarizability: 40.665024 Å^3
• Polar Surface Area: 155.89 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds