methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-azidooxane-2-carboxylate

• ChemBase ID: 160997
• Molecular Formular: C13H17N3O9
• Molecular Mass: 359.28878
• Monoisotopic Mass: 359.09647914
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1C(=O)OC)N=[N+]=[N-])OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: [N-]=[N+]=N[C@@H]1O[C@@H](C(=O)OC)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C13H17N3O9/c1-5(17)22-8-9(23-6(2)18)11(13(20)21-4)25-12(15-16-14)10(8)24-7(3)19/h8-12H,1-4H3/t8-,9-,10+,11-,12+/m0/s1
• InChIKey: PMUZMIKGOMUGFG-HHHUOAJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-azidooxane-2-carboxylate
• IUPAC Traditional name: methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-azidooxane-2-carboxylate
• Synonyms: 1-Azido-1-deoxy-β-D-glucopyranuronic Acid 2,3,4-Triacetate Methyl Ester; 1-Azido-1-deoxy-D-galacturonate 2,3,4-Triacetate Methyl Ester

Database IDs

• CAS Number: 67776-38-9
• PubChem SID: 162255132
• PubChem CID: 2781044

CALCULATED PROPERTIES

• Acid pKa: 14.351098
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.4366956
• LogD (pH = 7.4): -0.43669567
• Log P: -0.32264996
• Molar Refractivity: 74.3069 cm^3
• Polarizability: 30.462006 Å^3
• Polar Surface Area: 143.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid

Safety Information

• Storage Condition: Refrigerator