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

Systemtic Name: 8-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione Openeye Name: 8-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione CAS Name: 8-[4-(3-chlorophenyl)-1-piperazinyl]-3-methyl-7-[2-(2-pyrimidinylthio)ethyl]purine-2,6-dione IUPAC Name: 8-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione Traditional Name: 8-[4-(3-chlorophenyl)piperazino]-3-methyl-7-[2-(2-pyrimidylthio)ethyl]xanthine Formula: C22H23ClN8O2S MolecularWeight: 498.98842

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCN(CC3)C4=CC(=CC=C4)Cl)CCSC5=NC=CC=N5

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCN(CC3)C4=CC(=CC=C4)Cl)CCSC5=NC=CC=N5

InChI

InChI=1S/C22H23ClN8O2S/c1-28-18-17(19(32)27-22(28)33)31(12-13-34-20-24-6-3-7-25-20)21(26-18)30-10-8-29(9-11-30)16-5-2-4-15(23)14-16/h2-7,14H,8-13H2,1H3,(H,27,32,33)