7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-[4-(2-methylpropanoyl)piperazin-1-yl]purine-2,6-dione

Systemtic Name: 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-[4-(2-methylpropanoyl)piperazin-1-yl]purine-2,6-dione Openeye Name: 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-[4-(2-methylpropanoyl)piperazin-1-yl]purine-2,6-dione CAS Name: 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-[4-(2-methyl-1-oxopropyl)-1-piperazinyl]purine-2,6-dione IUPAC Name: 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-[4-(2-methylpropanoyl)piperazin-1-yl]purine-2,6-dione Traditional Name: 7-(4-bromobenzyl)-8-(4-isobutyrylpiperazino)-1,3-dimethyl-xanthine Formula: C22H27BrN6O3 MolecularWeight: 503.39218

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(=O)N1CCN(CC1)C2=NC3=C(N2CC4=CC=C(C=C4)Br)C(=O)N(C(=O)N3C)C

Isomeric SMILES

CC(C)C(=O)N1CCN(CC1)C2=NC3=C(N2CC4=CC=C(C=C4)Br)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C22H27BrN6O3/c1-14(2)19(30)27-9-11-28(12-10-27)21-24-18-17(20(31)26(4)22(32)25(18)3)29(21)13-15-5-7-16(23)8-6-15/h5-8,14H,9-13H2,1-4H3