N-(furan-2-ylmethyl)-9-methyl-9H-purin-6-amine

• ChemBase ID: 200450
• Molecular Formular: C11H11N5O
• Molecular Mass: 229.23794
• Monoisotopic Mass: 229.09636
• SMILES: c12ncn(c1ncnc2NCc1occc1)C
• Canonical SMILES: Cn1cnc2c1ncnc2NCc1ccco1
• InChI: InChI=1S/C11H11N5O/c1-16-7-15-9-10(13-6-14-11(9)16)12-5-8-3-2-4-17-8/h2-4,6-7H,5H2,1H3,(H,12,13,14)
• InChIKey: RGMVFYIAYDVJCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-9-methyl-9H-purin-6-amine
• IUPAC Traditional name: N-(furan-2-ylmethyl)-9-methylpurin-6-amine

Database IDs

• PubChem SID: 164256360
• PubChem CID: 221107

CALCULATED PROPERTIES

• Acid pKa: 15.134294
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.66273415
• LogD (pH = 7.4): 0.77740526
• Log P: 0.7790872
• Molar Refractivity: 63.9929 cm^3
• Polarizability: 23.414768 Å^3
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds