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

Systemtic Name: 3-methyl-8-[4-(phenylmethyl)piperazin-4-ium-1-yl]-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione Openeye Name: 8-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione CAS Name: 3-methyl-8-[4-(phenylmethyl)-1-piperazin-4-iumyl]-7-[2-(2-pyrimidinylthio)ethyl]purine-2,6-dione IUPAC Name: 8-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione Traditional Name: 8-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-7-[2-(2-pyrimidylthio)ethyl]xanthine Formula: C23H27N8O2S+ MolecularWeight: 479.57788

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CC4=CC=CC=C4)CCSC5=NC=CC=N5

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CC4=CC=CC=C4)CCSC5=NC=CC=N5

InChI

InChI=1S/C23H26N8O2S/c1-28-19-18(20(32)27-23(28)33)31(14-15-34-21-24-8-5-9-25-21)22(26-19)30-12-10-29(11-13-30)16-17-6-3-2-4-7-17/h2-9H,10-16H2,1H3,(H,27,32,33)/p+1