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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)OC2=NC3=C(N2CC4=CC(=CC=C4)Br)C(=O)N(C(=O)N3C)C)C

Isomeric SMILES

CC1=CC(=CC(=C1)OC2=NC3=C(N2CC4=CC(=CC=C4)Br)C(=O)N(C(=O)N3C)C)C

InChI

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