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

Systemtic Name: 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione Openeye Name: 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione CAS Name: 3-methyl-8-(4-methyl-1-piperazin-4-iumyl)-7-[2-(2-pyrimidinylthio)ethyl]purine-2,6-dione IUPAC Name: 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione Traditional Name: 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[2-(2-pyrimidylthio)ethyl]xanthine Formula: C17H23N8O2S+ MolecularWeight: 403.48192

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2=NC3=C(N2CCSC4=NC=CC=N4)C(=O)NC(=O)N3C

Isomeric SMILES

C[NH+]1CCN(CC1)C2=NC3=C(N2CCSC4=NC=CC=N4)C(=O)NC(=O)N3C

InChI

InChI=1S/C17H22N8O2S/c1-22-6-8-24(9-7-22)16-20-13-12(14(26)21-17(27)23(13)2)25(16)10-11-28-15-18-4-3-5-19-15/h3-5H,6-11H2,1-2H3,(H,21,26,27)/p+1