1-[(4-bromophenyl)methyl]-8-(3,5-dimethylphenoxy)-3,7-dimethyl-purine-2,6-dione

Systemtic Name: 1-[(4-bromophenyl)methyl]-8-(3,5-dimethylphenoxy)-3,7-dimethyl-purine-2,6-dione Openeye Name: 1-[(4-bromophenyl)methyl]-8-(3,5-dimethylphenoxy)-3,7-dimethyl-purine-2,6-dione CAS Name: 1-[(4-bromophenyl)methyl]-8-(3,5-dimethylphenoxy)-3,7-dimethylpurine-2,6-dione IUPAC Name: 1-[(4-bromophenyl)methyl]-8-(3,5-dimethylphenoxy)-3,7-dimethylpurine-2,6-dione Traditional Name: 1-(4-bromobenzyl)-8-(3,5-dimethylphenoxy)-3,7-dimethyl-xanthine Formula: C22H21BrN4O3 MolecularWeight: 469.33114

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)OC2=NC3=C(N2C)C(=O)N(C(=O)N3C)CC4=CC=C(C=C4)Br)C

Isomeric SMILES

CC1=CC(=CC(=C1)OC2=NC3=C(N2C)C(=O)N(C(=O)N3C)CC4=CC=C(C=C4)Br)C

InChI

InChI=1S/C22H21BrN4O3/c1-13-9-14(2)11-17(10-13)30-21-24-19-18(25(21)3)20(28)27(22(29)26(19)4)12-15-5-7-16(23)8-6-15/h5-11H,12H2,1-4H3