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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)CC4=CC(=CC=C4)Br

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)CC4=CC(=CC=C4)Br

InChI

InChI=1S/C19H22BrN5O2/c1-23-16-15(17(26)22-19(23)27)25(12-13-7-6-8-14(20)11-13)18(21-16)24-9-4-2-3-5-10-24/h6-8,11H,2-5,9-10,12H2,1H3,(H,22,26,27)