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

Systemtic Name: 8-(3-azanylazepan-1-yl)-7-[(2-bromophenyl)methyl]-1,3-dimethyl-purine-2,6-dione Openeye Name: 8-(3-aminoazepan-1-yl)-7-[(2-bromophenyl)methyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 8-(3-amino-1-azepanyl)-7-[(2-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 8-(3-aminoazepan-1-yl)-7-[(2-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 8-(3-aminoazepan-1-yl)-7-(2-bromobenzyl)-1,3-dimethyl-xanthine Formula: C20H25BrN6O2 MolecularWeight: 461.3555

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCC(C3)N)CC4=CC=CC=C4Br

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCC(C3)N)CC4=CC=CC=C4Br

InChI

InChI=1S/C20H25BrN6O2/c1-24-17-16(18(28)25(2)20(24)29)27(11-13-7-3-4-9-15(13)21)19(23-17)26-10-6-5-8-14(22)12-26/h3-4,7,9,14H,5-6,8,10-12,22H2,1-2H3