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

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

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CC4=CC=C(C=C4)Cl)CCC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CC4=CC=C(C=C4)Cl)CCC5=CC=CC=C5

InChI

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