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

Systemtic Name: 8-(azepan-1-yl)-7-[(3-bromophenyl)methyl]-1,3-dimethyl-purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-7-[(3-bromophenyl)methyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 8-(1-azepanyl)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 8-(azepan-1-yl)-7-(3-bromobenzyl)-1,3-dimethyl-xanthine Formula: C20H24BrN5O2 MolecularWeight: 446.34086

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCCC3)CC4=CC(=CC=C4)Br

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCCC3)CC4=CC(=CC=C4)Br

InChI

InChI=1S/C20H24BrN5O2/c1-23-17-16(18(27)24(2)20(23)28)26(13-14-8-7-9-15(21)12-14)19(22-17)25-10-5-3-4-6-11-25/h7-9,12H,3-6,10-11,13H2,1-2H3