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

Systemtic Name: 1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(3-methylphenoxy)purine-2,6-dione Openeye Name: 1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(3-methylphenoxy)purine-2,6-dione CAS Name: 1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(3-methylphenoxy)purine-2,6-dione IUPAC Name: 1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(3-methylphenoxy)purine-2,6-dione Traditional Name: 1-(4-bromobenzyl)-3,7-dimethyl-8-(3-methylphenoxy)xanthine Formula: C21H19BrN4O3 MolecularWeight: 455.30456

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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

Isomeric SMILES

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

InChI

InChI=1S/C21H19BrN4O3/c1-13-5-4-6-16(11-13)29-20-23-18-17(24(20)2)19(27)26(21(28)25(18)3)12-14-7-9-15(22)10-8-14/h4-11H,12H2,1-3H3