6-azido-9H-purine

• ChemBase ID: 813769
• Molecular Formular: C5H3N7
• Molecular Mass: 161.12422
• Monoisotopic Mass: 161.04499313
• SMILES: c1nc2c(ncnc2[nH]1)N=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=Nc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C5H3N7/c6-12-11-5-3-4(8-1-7-3)9-2-10-5/h1-2H,(H,7,8,9,10)
• InChIKey: PNRIXVQOZMTFOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-azido-9H-purine
• IUPAC Traditional name: 6-azido-9H-purine
• Synonyms: 6-azido-9H-purine

Database IDs

• CAS Number: 7086-34-2

CALCULATED PROPERTIES

• Acid pKa: 8.974216
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6040986
• LogD (pH = 7.4): 0.5939883
• Log P: 0.7182828
• Molar Refractivity: 42.1865 cm^3
• Polarizability: 14.541928 Å^3
• Polar Surface Area: 83.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%