N-[(4-methoxyphenyl)methyl]-9H-purin-6-amine

• ChemBase ID: 218520
• Molecular Formular: C13H13N5O
• Molecular Mass: 255.27522
• Monoisotopic Mass: 255.11201006
• SMILES: c12c([nH]cn1)ncnc2NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C13H13N5O/c1-19-10-4-2-9(3-5-10)6-14-12-11-13(16-7-15-11)18-8-17-12/h2-5,7-8H,6H2,1H3,(H2,14,15,16,17,18)
• InChIKey: JNRWSGYVASKILI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-9H-purin-6-amine
• IUPAC Traditional name: adenine,6N-P-methoxybenzyl

Database IDs

• PubChem SID: 164274430
• PubChem CID: 756674

CALCULATED PROPERTIES

• Acid pKa: 9.867655
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2037628
• LogD (pH = 7.4): 1.3321085
• Log P: 1.3374932
• Molar Refractivity: 73.1685 cm^3
• Polarizability: 27.288685 Å^3
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds