6-(propan-2-yloxy)-7H-purine

• ChemBase ID: 108673
• Molecular Formular: C8H10N4O
• Molecular Mass: 178.1912
• Monoisotopic Mass: 178.08546096
• SMILES: CC(C)Oc1ncnc2c1[nH]cn2
• Canonical SMILES: CC(Oc1ncnc2c1[nH]cn2)C
• InChI: InChI=1S/C8H10N4O/c1-5(2)13-8-6-7(10-3-9-6)11-4-12-8/h3-5H,1-2H3,(H,9,10,11,12)
• InChIKey: NXBUZBZGNABKHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(propan-2-yloxy)-7H-purine
• IUPAC Traditional name: 6-isopropoxy-7H-purine
• Synonyms: 6-ISOPROPOXYPURINE

Database IDs

• PubChem SID: 162106178
• PubChem CID: 3017644

CALCULATED PROPERTIES

• Acid pKa: 8.632212
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.823949
• LogD (pH = 7.4): 0.8483995
• Log P: 0.8711674
• Molar Refractivity: 49.1497 cm^3
• Polarizability: 18.428024 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208279

MP Biomedicals Rare Chemical collection