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

Systemtic Name: 8-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-7-(2-ethoxyethyl)-3-methyl-purine-2,6-dione Openeye Name: 8-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-7-(2-ethoxyethyl)-3-methyl-purine-2,6-dione CAS Name: 8-[4-[(3-chlorophenyl)methyl]-1-piperazin-4-iumyl]-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione IUPAC Name: 8-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione Traditional Name: 8-[4-(3-chlorobenzyl)piperazin-4-ium-1-yl]-7-(2-ethoxyethyl)-3-methyl-xanthine Formula: C21H28ClN6O3+ MolecularWeight: 447.93842

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOCCN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC(=CC=C4)Cl)N(C(=O)NC2=O)C

Isomeric SMILES

CCOCCN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC(=CC=C4)Cl)N(C(=O)NC2=O)C

InChI

InChI=1S/C21H27ClN6O3/c1-3-31-12-11-28-17-18(25(2)21(30)24-19(17)29)23-20(28)27-9-7-26(8-10-27)14-15-5-4-6-16(22)13-15/h4-6,13H,3,7-12,14H2,1-2H3,(H,24,29,30)/p+1