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

Systemtic Name: 8-(3-azanylazepan-1-yl)-7-[(2-bromophenyl)methyl]-3-methyl-purine-2,6-dione Openeye Name: 8-(3-aminoazepan-1-yl)-7-[(2-bromophenyl)methyl]-3-methyl-purine-2,6-dione CAS Name: 8-(3-amino-1-azepanyl)-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(3-aminoazepan-1-yl)-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione Traditional Name: 8-(3-aminoazepan-1-yl)-7-(2-bromobenzyl)-3-methyl-xanthine Formula: C19H23BrN6O2 MolecularWeight: 447.32892

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCC(C3)N)CC4=CC=CC=C4Br

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCC(C3)N)CC4=CC=CC=C4Br

InChI

InChI=1S/C19H23BrN6O2/c1-24-16-15(17(27)23-19(24)28)26(10-12-6-2-3-8-14(12)20)18(22-16)25-9-5-4-7-13(21)11-25/h2-3,6,8,13H,4-5,7,9-11,21H2,1H3,(H,23,27,28)