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

Systemtic Name: 1-[(3-bromophenyl)methyl]-3,7-dimethyl-8-piperidin-1-yl-purine-2,6-dione Openeye Name: 1-[(3-bromophenyl)methyl]-3,7-dimethyl-8-(1-piperidyl)purine-2,6-dione CAS Name: 1-[(3-bromophenyl)methyl]-3,7-dimethyl-8-(1-piperidinyl)purine-2,6-dione IUPAC Name: 1-[(3-bromophenyl)methyl]-3,7-dimethyl-8-piperidin-1-ylpurine-2,6-dione Traditional Name: 1-(3-bromobenzyl)-3,7-dimethyl-8-piperidino-xanthine Formula: C19H22BrN5O2 MolecularWeight: 432.31428

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1N3CCCCC3)N(C(=O)N(C2=O)CC4=CC(=CC=C4)Br)C

Isomeric SMILES

CN1C2=C(N=C1N3CCCCC3)N(C(=O)N(C2=O)CC4=CC(=CC=C4)Br)C

InChI

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