3-[(2E)-but-2-en-1-yl]-1,6,7-trimethyl-1H,2H,3H,4H-[1,3]oxazolo[3,2-g]purine-2,4-dione

• ChemBase ID: 219461
• Molecular Formular: C14H16N4O3
• Molecular Mass: 288.30184
• Monoisotopic Mass: 288.12224039
• SMILES: c12c(nc3n1c(c(o3)C)C)n(c(=O)n(c2=O)C/C=C/C)C
• Canonical SMILES: C/C=C/Cn1c(=O)n(C)c2c(c1=O)n1c(n2)oc(c1C)C
• InChI: InChI=1S/C14H16N4O3/c1-5-6-7-17-12(19)10-11(16(4)14(17)20)15-13-18(10)8(2)9(3)21-13/h5-6H,7H2,1-4H3/b6-5+
• InChIKey: IJCFRSHHARNGPR-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2E)-but-2-en-1-yl]-1,6,7-trimethyl-1H,2H,3H,4H-[1,3]oxazolo[3,2-g]purine-2,4-dione
• IUPAC Traditional name: 3-[(2E)-but-2-en-1-yl]-1,6,7-trimethyl-[1,3]oxazolo[3,2-g]purine-2,4-dione

Database IDs

• PubChem SID: 164275371
• PubChem CID: 16409366

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7133
• LogD (pH = 7.4): 0.7133
• Log P: 0.7133
• Molar Refractivity: 90.0707 cm^3
• Polarizability: 27.919174 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds