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

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

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2=NC3=C(N2CCCSC4=NC=CC=N4)C(=O)NC(=O)N3C

Isomeric SMILES

C[NH+]1CCN(CC1)C2=NC3=C(N2CCCSC4=NC=CC=N4)C(=O)NC(=O)N3C

InChI

InChI=1S/C18H24N8O2S/c1-23-8-10-25(11-9-23)17-21-14-13(15(27)22-18(28)24(14)2)26(17)7-4-12-29-16-19-5-3-6-20-16/h3,5-6H,4,7-12H2,1-2H3,(H,22,27,28)/p+1