7-[(3-bromophenyl)methyl]-8-(2-dimethylaminoethylamino)-3-methyl-purine-2,6-dione

Systemtic Name: 7-[(3-bromophenyl)methyl]-8-(2-dimethylaminoethylamino)-3-methyl-purine-2,6-dione Openeye Name: 7-[(3-bromophenyl)methyl]-8-(2-dimethylaminoethylamino)-3-methyl-purine-2,6-dione CAS Name: 7-[(3-bromophenyl)methyl]-8-(2-dimethylaminoethylamino)-3-methylpurine-2,6-dione IUPAC Name: 7-[(3-bromophenyl)methyl]-8-(2-dimethylaminoethylamino)-3-methylpurine-2,6-dione Traditional Name: 7-(3-bromobenzyl)-8-(2-dimethylaminoethylamino)-3-methyl-xanthine Formula: C17H21BrN6O2 MolecularWeight: 421.29164

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)NCCN(C)C)CC3=CC(=CC=C3)Br

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)NCCN(C)C)CC3=CC(=CC=C3)Br

InChI

InChI=1S/C17H21BrN6O2/c1-22(2)8-7-19-16-20-14-13(15(25)21-17(26)23(14)3)24(16)10-11-5-4-6-12(18)9-11/h4-6,9H,7-8,10H2,1-3H3,(H,19,20)(H,21,25,26)