3-methyl-7-(2-methyl-3-pyrimidin-2-ylsulfanyl-propyl)-8-[4-(phenylmethyl)piperazin-1-yl]purine-2,6-dione

Systemtic Name: 3-methyl-7-(2-methyl-3-pyrimidin-2-ylsulfanyl-propyl)-8-[4-(phenylmethyl)piperazin-1-yl]purine-2,6-dione Openeye Name: 8-(4-benzylpiperazin-1-yl)-3-methyl-7-(2-methyl-3-pyrimidin-2-ylsulfanyl-propyl)purine-2,6-dione CAS Name: 3-methyl-7-[2-methyl-3-(2-pyrimidinylthio)propyl]-8-[4-(phenylmethyl)-1-piperazinyl]purine-2,6-dione IUPAC Name: 8-(4-benzylpiperazin-1-yl)-3-methyl-7-(2-methyl-3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione Traditional Name: 8-(4-benzylpiperazino)-3-methyl-7-[2-methyl-3-(2-pyrimidylthio)propyl]xanthine Formula: C25H30N8O2S MolecularWeight: 506.6231

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Descriptors Computed from Structure

Canonical SMILES:

CC(CN1C2=C(N=C1N3CCN(CC3)CC4=CC=CC=C4)N(C(=O)NC2=O)C)CSC5=NC=CC=N5

Isomeric SMILES

CC(CN1C2=C(N=C1N3CCN(CC3)CC4=CC=CC=C4)N(C(=O)NC2=O)C)CSC5=NC=CC=N5

InChI

InChI=1S/C25H30N8O2S/c1-18(17-36-23-26-9-6-10-27-23)15-33-20-21(30(2)25(35)29-22(20)34)28-24(33)32-13-11-31(12-14-32)16-19-7-4-3-5-8-19/h3-10,18H,11-17H2,1-2H3,(H,29,34,35)