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

Systemtic Name: 8-(azepan-1-yl)-7-[(2-bromophenyl)methyl]-3-methyl-purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-7-[(2-bromophenyl)methyl]-3-methyl-purine-2,6-dione CAS Name: 8-(1-azepanyl)-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione Traditional Name: 8-(azepan-1-yl)-7-(2-bromobenzyl)-3-methyl-xanthine Formula: C19H22BrN5O2 MolecularWeight: 432.31428

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)CC4=CC=CC=C4Br

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)CC4=CC=CC=C4Br

InChI

InChI=1S/C19H22BrN5O2/c1-23-16-15(17(26)22-19(23)27)25(12-13-8-4-5-9-14(13)20)18(21-16)24-10-6-2-3-7-11-24/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,22,26,27)