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

Systemtic Name: 8-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-phenethyl-purine-2,6-dione Openeye Name: 8-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-phenethyl-purine-2,6-dione CAS Name: 8-[4-[(3-chlorophenyl)methyl]-1-piperazinyl]-3-methyl-7-phenethylpurine-2,6-dione IUPAC Name: 8-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-phenethylpurine-2,6-dione Traditional Name: 8-[4-(3-chlorobenzyl)piperazino]-3-methyl-7-phenethyl-xanthine Formula: C25H27ClN6O2 MolecularWeight: 478.97388

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCN(CC3)CC4=CC(=CC=C4)Cl)CCC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCN(CC3)CC4=CC(=CC=C4)Cl)CCC5=CC=CC=C5

InChI

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