3-methyl-8-(4-phenylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione

Systemtic Name: 3-methyl-8-(4-phenylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione Openeye Name: 3-methyl-8-(4-phenylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione CAS Name: 3-methyl-8-(4-phenyl-1-piperazinyl)-7-[2-(2-pyrimidinylthio)ethyl]purine-2,6-dione IUPAC Name: 3-methyl-8-(4-phenylpiperazin-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione Traditional Name: 3-methyl-8-(4-phenylpiperazino)-7-[2-(2-pyrimidylthio)ethyl]xanthine Formula: C22H24N8O2S MolecularWeight: 464.54336

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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)CCSC5=NC=CC=N5

Isomeric SMILES

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

InChI

InChI=1S/C22H24N8O2S/c1-27-18-17(19(31)26-22(27)32)30(14-15-33-20-23-8-5-9-24-20)21(25-18)29-12-10-28(11-13-29)16-6-3-2-4-7-16/h2-9H,10-15H2,1H3,(H,26,31,32)