2-ethoxy-1,9-dimethyl-6,9-dihydro-1H-purin-6-one

• ChemBase ID: 189439
• Molecular Formular: C9H12N4O2
• Molecular Mass: 208.21718
• Monoisotopic Mass: 208.09602564
• SMILES: c12c(nc(n(c1=O)C)OCC)n(cn2)C
• Canonical SMILES: CCOc1nc2n(C)cnc2c(=O)n1C
• InChI: InChI=1S/C9H12N4O2/c1-4-15-9-11-7-6(8(14)13(9)3)10-5-12(7)2/h5H,4H2,1-3H3
• InChIKey: VBZURZJCJBUXRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-1,9-dimethyl-6,9-dihydro-1H-purin-6-one
• IUPAC Traditional name: 2-ethoxy-1,9-dimethylpurin-6-one

Database IDs

• PubChem SID: 164245349
• PubChem CID: 904848

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.520448
• LogD (pH = 7.4): 0.5204958
• Log P: 0.52049637
• Molar Refractivity: 55.6605 cm^3
• Polarizability: 19.879276 Å^3
• Polar Surface Area: 59.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds