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

Systemtic Name: 1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione Openeye Name: 1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione CAS Name: 1,3-dimethyl-8-(4-methyl-1-piperazin-4-iumyl)-7-[2-(2-pyrimidinylthio)ethyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione Traditional Name: 1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[2-(2-pyrimidylthio)ethyl]xanthine Formula: C18H25N8O2S+ MolecularWeight: 417.5085

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H24N8O2S/c1-22-7-9-25(10-8-22)17-21-14-13(15(27)24(3)18(28)23(14)2)26(17)11-12-29-16-19-5-4-6-20-16/h4-6H,7-12H2,1-3H3/p+1