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

Systemtic Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione Openeye Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione CAS Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione IUPAC Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione Traditional Name: 7-(3-bromobenzyl)-1,3-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(N2CC4=CC(=CC=C4)Br)C(=O)N(C(=O)N3C)C

Isomeric SMILES

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

InChI

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