8-(4-butanoylphenoxy)-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione

Systemtic Name: 8-(4-butanoylphenoxy)-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-(4-butanoylphenoxy)-1,3-dimethyl-7-(o-tolylmethyl)purine-2,6-dione CAS Name: 1,3-dimethyl-7-[(2-methylphenyl)methyl]-8-[4-(1-oxobutyl)phenoxy]purine-2,6-dione IUPAC Name: 8-(4-butanoylphenoxy)-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-(4-butyrylphenoxy)-1,3-dimethyl-7-(2-methylbenzyl)xanthine Formula: C25H26N4O4 MolecularWeight: 446.49834

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)C1=CC=C(C=C1)OC2=NC3=C(N2CC4=CC=CC=C4C)C(=O)N(C(=O)N3C)C

Isomeric SMILES

CCCC(=O)C1=CC=C(C=C1)OC2=NC3=C(N2CC4=CC=CC=C4C)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C25H26N4O4/c1-5-8-20(30)17-11-13-19(14-12-17)33-24-26-22-21(23(31)28(4)25(32)27(22)3)29(24)15-18-10-7-6-9-16(18)2/h6-7,9-14H,5,8,15H2,1-4H3