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

Systemtic Name: 8-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-propyl-purine-2,6-dione Openeye Name: 8-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-propyl-purine-2,6-dione CAS Name: 8-[4-[(3-chlorophenyl)methyl]-1-piperazin-4-iumyl]-3-methyl-7-propylpurine-2,6-dione IUPAC Name: 8-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-propylpurine-2,6-dione Traditional Name: 8-[4-(3-chlorobenzyl)piperazin-4-ium-1-yl]-3-methyl-7-propyl-xanthine Formula: C20H26ClN6O2+ MolecularWeight: 417.91244

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC(=CC=C4)Cl)N(C(=O)NC2=O)C

Isomeric SMILES

CCCN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC(=CC=C4)Cl)N(C(=O)NC2=O)C

InChI

InChI=1S/C20H25ClN6O2/c1-3-7-27-16-17(24(2)20(29)23-18(16)28)22-19(27)26-10-8-25(9-11-26)13-14-5-4-6-15(21)12-14/h4-6,12H,3,7-11,13H2,1-2H3,(H,23,28,29)/p+1