(3aS,5S,6R,6aS)-5-(azidomethyl)-3a-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-ol

• ChemBase ID: 161001
• Molecular Formular: C9H15N3O5
• Molecular Mass: 245.2325
• Monoisotopic Mass: 245.1011706
• SMILES: [C@@H]1([C@H]([C@@H]2[C@](O1)(CO)OC(O2)(C)C)O)CN=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=NC[C@@H]1O[C@@]2([C@@H]([C@@H]1O)OC(O2)(C)C)CO
• InChI: InChI=1S/C9H15N3O5/c1-8(2)16-7-6(14)5(3-11-12-10)15-9(7,4-13)17-8/h5-7,13-14H,3-4H2,1-2H3/t5-,6+,7-,9-/m0/s1
• InChIKey: ONUPUTISMDMKFY-XQXXSGGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,5S,6R,6aS)-5-(azidomethyl)-3a-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-ol
• IUPAC Traditional name: (3aS,5S,6R,6aS)-5-(azidomethyl)-3a-(hydroxymethyl)-2,2-dimethyl-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
• Synonyms: 6-Azido-6-deoxy-2,3-O-(1-methylethylidene)-α-L-sorbofuranose; 6-Azido-6-deoxy-2,3-O-isopropylidene-α-L-sorbofuranose

Database IDs

• CAS Number: 126210-25-1
• PubChem SID: 162255136
• PubChem CID: 12094028

CALCULATED PROPERTIES

• Acid pKa: 12.874395
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.34927595
• LogD (pH = 7.4): -0.34927738
• Log P: -0.23523027
• Molar Refractivity: 54.8603 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: Dichloromethane
• Apperance: Pale Yellow Liquid