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

Systemtic Name: 7-[(2-bromophenyl)methyl]-8-(1,4-diazepan-1-yl)-3-methyl-purine-2,6-dione Openeye Name: 7-[(2-bromophenyl)methyl]-8-(1,4-diazepan-1-yl)-3-methyl-purine-2,6-dione CAS Name: 7-[(2-bromophenyl)methyl]-8-(1,4-diazepan-1-yl)-3-methylpurine-2,6-dione IUPAC Name: 7-[(2-bromophenyl)methyl]-8-(1,4-diazepan-1-yl)-3-methylpurine-2,6-dione Traditional Name: 7-(2-bromobenzyl)-8-(1,4-diazepan-1-yl)-3-methyl-xanthine Formula: C18H21BrN6O2 MolecularWeight: 433.30234

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCNCC3)CC4=CC=CC=C4Br

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCNCC3)CC4=CC=CC=C4Br

InChI

InChI=1S/C18H21BrN6O2/c1-23-15-14(16(26)22-18(23)27)25(11-12-5-2-3-6-13(12)19)17(21-15)24-9-4-7-20-8-10-24/h2-3,5-6,20H,4,7-11H2,1H3,(H,22,26,27)