7-[(2-chlorophenyl)methyl]-3-methyl-8-[4-(2-methylpropyl)piperazin-4-ium-1-yl]purine-2,6-dione

Systemtic Name: 7-[(2-chlorophenyl)methyl]-3-methyl-8-[4-(2-methylpropyl)piperazin-4-ium-1-yl]purine-2,6-dione Openeye Name: 7-[(2-chlorophenyl)methyl]-8-(4-isobutylpiperazin-4-ium-1-yl)-3-methyl-purine-2,6-dione CAS Name: 7-[(2-chlorophenyl)methyl]-3-methyl-8-[4-(2-methylpropyl)-1-piperazin-4-iumyl]purine-2,6-dione IUPAC Name: 7-[(2-chlorophenyl)methyl]-3-methyl-8-[4-(2-methylpropyl)piperazin-4-ium-1-yl]purine-2,6-dione Traditional Name: 7-(2-chlorobenzyl)-8-(4-isobutylpiperazin-4-ium-1-yl)-3-methyl-xanthine Formula: C21H28ClN6O2+ MolecularWeight: 431.93902

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)C[NH+]1CCN(CC1)C2=NC3=C(N2CC4=CC=CC=C4Cl)C(=O)NC(=O)N3C

Isomeric SMILES

CC(C)C[NH+]1CCN(CC1)C2=NC3=C(N2CC4=CC=CC=C4Cl)C(=O)NC(=O)N3C

InChI

InChI=1S/C21H27ClN6O2/c1-14(2)12-26-8-10-27(11-9-26)20-23-18-17(19(29)24-21(30)25(18)3)28(20)13-15-6-4-5-7-16(15)22/h4-7,14H,8-13H2,1-3H3,(H,24,29,30)/p+1