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

Systemtic Name: 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-(phenylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione Openeye Name: 8-(4-benzylpiperazin-4-ium-1-yl)-7-[(4-chlorophenyl)methyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-(phenylmethyl)-1-piperazin-4-iumyl]purine-2,6-dione IUPAC Name: 8-(4-benzylpiperazin-4-ium-1-yl)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 8-(4-benzylpiperazin-4-ium-1-yl)-7-(4-chlorobenzyl)-1,3-dimethyl-xanthine Formula: C25H28ClN6O2+ MolecularWeight: 479.98182

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CC[NH+](CC3)CC4=CC=CC=C4)CC5=CC=C(C=C5)Cl

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CC[NH+](CC3)CC4=CC=CC=C4)CC5=CC=C(C=C5)Cl

InChI

InChI=1S/C25H27ClN6O2/c1-28-22-21(23(33)29(2)25(28)34)32(17-19-8-10-20(26)11-9-19)24(27-22)31-14-12-30(13-15-31)16-18-6-4-3-5-7-18/h3-11H,12-17H2,1-2H3/p+1