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

Systemtic Name: 1-[(4-bromophenyl)methyl]-8-(4-chloranyl-3,5-dimethyl-phenoxy)-3,7-dimethyl-purine-2,6-dione Openeye Name: 1-[(4-bromophenyl)methyl]-8-(4-chloro-3,5-dimethyl-phenoxy)-3,7-dimethyl-purine-2,6-dione CAS Name: 1-[(4-bromophenyl)methyl]-8-(4-chloro-3,5-dimethylphenoxy)-3,7-dimethylpurine-2,6-dione IUPAC Name: 1-[(4-bromophenyl)methyl]-8-(4-chloro-3,5-dimethylphenoxy)-3,7-dimethylpurine-2,6-dione Traditional Name: 1-(4-bromobenzyl)-8-(4-chloro-3,5-dimethyl-phenoxy)-3,7-dimethyl-xanthine Formula: C22H20BrClN4O3 MolecularWeight: 503.7762

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1Cl)C)OC2=NC3=C(N2C)C(=O)N(C(=O)N3C)CC4=CC=C(C=C4)Br

Isomeric SMILES

CC1=CC(=CC(=C1Cl)C)OC2=NC3=C(N2C)C(=O)N(C(=O)N3C)CC4=CC=C(C=C4)Br

InChI

InChI=1S/C22H20BrClN4O3/c1-12-9-16(10-13(2)17(12)24)31-21-25-19-18(26(21)3)20(29)28(22(30)27(19)4)11-14-5-7-15(23)8-6-14/h5-10H,11H2,1-4H3