(3aR,5R,6S,6aR)-5-(2-azido-1-hydroxyethyl)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-ol

• ChemBase ID: 161000
• Molecular Formular: C9H15N3O5
• Molecular Mass: 245.2325
• Monoisotopic Mass: 245.1011706
• SMILES: [C@@H]12[C@@H]([C@H](O[C@@H]1OC(O2)(C)C)C(O)CN=[N+]=[N-])O
• Canonical SMILES: [N-]=[N+]=NCC([C@H]1O[C@H]2[C@@H]([C@@H]1O)OC(O2)(C)C)O
• InChI: InChI=1S/C9H15N3O5/c1-9(2)16-7-5(14)6(15-8(7)17-9)4(13)3-11-12-10/h4-8,13-14H,3H2,1-2H3/t4?,5-,6+,7+,8+/m0/s1
• InChIKey: MAJOJEYOMRHMDB-XUQKIGAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,6aR)-5-(2-azido-1-hydroxyethyl)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-ol
• IUPAC Traditional name: (3aR,5R,6S,6aR)-5-(2-azido-1-hydroxyethyl)-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
• Synonyms: 6-Azido-6-deoxy-1,2-O-(1-methylethylidene)-α-D-glucofuranose; 6-Azido-6-deoxy-1,2-O-isopropylidene-α-D-glucofuranose

Database IDs

• CAS Number: 65371-16-6
• PubChem SID: 162255135
• PubChem CID: 51055931

CALCULATED PROPERTIES

• Acid pKa: 12.858519
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.5238158
• LogD (pH = 7.4): -0.5238173
• Log P: -0.40977016
• Molar Refractivity: 54.4229 cm^3
• Polarizability: 21.695843 Å^3
• Polar Surface Area: 97.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; DMF; DMSO; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 101-103°C

Safety Information

• Storage Condition: -20°C Freezer