3-[(2E)-but-2-en-1-yl]-1-methyl-7-phenyl-1H,2H,3H,4H-[1,3]oxazolo[3,2-g]purine-2,4-dione

• ChemBase ID: 219509
• Molecular Formular: C18H16N4O3
• Molecular Mass: 336.34464
• Monoisotopic Mass: 336.12224039
• SMILES: c12c(nc3n1cc(o3)c1ccccc1)n(c(=O)n(c2=O)C/C=C/C)C
• Canonical SMILES: C/C=C/Cn1c(=O)n(C)c2c(c1=O)n1cc(oc1n2)c1ccccc1
• InChI: InChI=1S/C18H16N4O3/c1-3-4-10-21-16(23)14-15(20(2)18(21)24)19-17-22(14)11-13(25-17)12-8-6-5-7-9-12/h3-9,11H,10H2,1-2H3/b4-3+
• InChIKey: IJLYKBCTNWXIMZ-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2E)-but-2-en-1-yl]-1-methyl-7-phenyl-1H,2H,3H,4H-[1,3]oxazolo[3,2-g]purine-2,4-dione
• IUPAC Traditional name: 3-[(2E)-but-2-en-1-yl]-1-methyl-7-phenyl-[1,3]oxazolo[3,2-g]purine-2,4-dione

Database IDs

• PubChem SID: 164275419
• PubChem CID: 16409411

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1329
• LogD (pH = 7.4): 2.1329
• Log P: 2.1329
• Molar Refractivity: 104.785 cm^3
• Polarizability: 35.251568 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds