(3R,4S,5S,6R)-6-(azidomethyl)oxane-2,3,4,5-tetrol

• ChemBase ID: 142572
• Molecular Formular: C6H11N3O5
• Molecular Mass: 205.16864
• Monoisotopic Mass: 205.06987047
• SMILES: C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)N=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=NC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C6H11N3O5/c7-9-8-1-2-3(10)4(11)5(12)6(13)14-2/h2-6,10-13H,1H2/t2-,3-,4+,5-,6?/m1/s1
• InChIKey: CMLRUUHRGSJVMD-GASJEMHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S,5S,6R)-6-(azidomethyl)oxane-2,3,4,5-tetrol
• IUPAC Traditional name: (3R,4S,5S,6R)-6-(azidomethyl)oxane-2,3,4,5-tetrol
• Synonyms: 6-Azido-6-deoxy-D-glucose; 6-叠氮-6-脱氧-D-葡萄糖

Database IDs

• CAS Number: 20847-05-6
• MDL Number: MFCD03265537
• Beilstein Number: 4906473
• PubChem SID: 162236799
• PubChem CID: 10932606

CALCULATED PROPERTIES

• Acid pKa: 11.300493
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -2.226241
• LogD (pH = 7.4): -2.226295
• Log P: -2.1121948
• Molar Refractivity: 42.2159 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

• Optical Rotation: [α]/D +59.0±3.0°, c = 1 in H2O

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Compostion: carbon, 34.4-35.8%; nitrogen, 20.0-21.0%
• Empirical Formula (Hill Notation): C6H11N3O5

DETAILS

Sigma Aldrich - 712760

Packaging
100 mg in glass bottle