[5-azido-3,4-bis(benzoyloxy)oxolan-2-yl]methyl benzoate

• ChemBase ID: 106124
• Molecular Formular: C26H21N3O7
• Molecular Mass: 487.46084
• Monoisotopic Mass: 487.13795003
• SMILES: [N-]=[N+]=NC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
• Canonical SMILES: [N-]=[N+]=NC1OC(C(C1OC(=O)c1ccccc1)OC(=O)c1ccccc1)COC(=O)c1ccccc1
• InChI: InChI=1S/C26H21N3O7/c27-29-28-23-22(36-26(32)19-14-8-3-9-15-19)21(35-25(31)18-12-6-2-7-13-18)20(34-23)16-33-24(30)17-10-4-1-5-11-17/h1-15,20-23H,16H2
• InChIKey: JRYQCEUTVAAQHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-azido-3,4-bis(benzoyloxy)oxolan-2-yl]methyl benzoate
• IUPAC Traditional name: [5-azido-3,4-bis(benzoyloxy)oxolan-2-yl]methyl benzoate
• Synonyms: 2,3,5-TRI-O-BENZOYL-β-D-RIBOFURANOSYL AZIDE

Database IDs

• CAS Number: 7408-41-5
• PubChem SID: 162093127
• PubChem CID: 15609694

CALCULATED PROPERTIES

• Acid pKa: 14.353557
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.9016514
• LogD (pH = 7.4): 5.890157
• Log P: 6.00404
• Molar Refractivity: 125.7194 cm^3
• Polarizability: 48.74804 Å^3
• Polar Surface Area: 117.56 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: >95%

DETAILS

MP Biomedicals - 02199172

Appearance: Resin.
Purity: >95%