1,3-dimethyl-7-[(2E)-3-phenylprop-2-en-1-yl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 185769
• Molecular Formular: C16H16N4O2
• Molecular Mass: 296.32384
• Monoisotopic Mass: 296.12732577
• SMILES: c12c(c(=O)n(c(=O)n1C)C)n(cn2)C/C=C/c1ccccc1
• Canonical SMILES: Cn1c(=O)n(C)c2c(c1=O)n(C/C=C/c1ccccc1)cn2
• InChI: InChI=1S/C16H16N4O2/c1-18-14-13(15(21)19(2)16(18)22)20(11-17-14)10-6-9-12-7-4-3-5-8-12/h3-9,11H,10H2,1-2H3/b9-6+
• InChIKey: RJNUFOUBHWPPMX-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-7-[(2E)-3-phenylprop-2-en-1-yl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 1,3-dimethyl-7-[(2E)-3-phenylprop-2-en-1-yl]purine-2,6-dione

Database IDs

• PubChem SID: 164241679
• PubChem CID: 5395996

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.788743
• LogD (pH = 7.4): 1.7887431
• Log P: 1.7887433
• Molar Refractivity: 84.7624 cm^3
• Polarizability: 30.939312 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds