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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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