(3S,4R,5R)-5-azido-2-(hydroxymethyl)oxane-2,3,4-triol

• ChemBase ID: 160994
• Molecular Formular: C6H11N3O5
• Molecular Mass: 205.16864
• Monoisotopic Mass: 205.06987047
• SMILES: [C@@H]1([C@H]([C@@H](C(OC1)(O)CO)O)O)N=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=N[C@@H]1COC([C@H]([C@@H]1O)O)(O)CO
• InChI: InChI=1S/C6H11N3O5/c7-9-8-3-1-14-6(13,2-10)5(12)4(3)11/h3-5,10-13H,1-2H2/t3-,4-,5+,6?/m1/s1
• InChIKey: PKWGGYMHQZGSBV-VRPWFDPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R,5R)-5-azido-2-(hydroxymethyl)oxane-2,3,4-triol
• IUPAC Traditional name: (3S,4R,5R)-5-azido-2-(hydroxymethyl)oxane-2,3,4-triol
• Synonyms: 5-Azido-5-deoxy-D-fructose

Database IDs

• CAS Number: 94801-02-2
• PubChem SID: 162255129
• PubChem CID: 11074509

CALCULATED PROPERTIES

• Acid pKa: 10.296004
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -2.0517075
• LogD (pH = 7.4): -2.0522513
• Log P: -1.9376549
• Molar Refractivity: 42.6533 cm^3
• Polarizability: 16.860182 Å^3
• Polar Surface Area: 119.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White to Off-White Solid
• Melting Point: 113-115°C

Safety Information

• Storage Condition: -20°C Freezer