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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CCC4=CC=CC=C4)CC5=CC(=CC=C5)Cl

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CCC4=CC=CC=C4)CC5=CC(=CC=C5)Cl

InChI

InChI=1S/C25H27ClN6O2/c1-29-22-21(23(33)28-25(29)34)32(17-19-8-5-9-20(26)16-19)24(27-22)31-14-12-30(13-15-31)11-10-18-6-3-2-4-7-18/h2-9,16H,10-15,17H2,1H3,(H,28,33,34)/p+1