3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione

Systemtic Name: 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione Openeye Name: 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione CAS Name: 3-methyl-8-(4-methyl-1-piperazin-4-iumyl)-7-[2-[(4-methyl-2-pyrimidinyl)thio]ethyl]purine-2,6-dione IUPAC Name: 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione Traditional Name: 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[2-[(4-methylpyrimidin-2-yl)thio]ethyl]xanthine Formula: C18H25N8O2S+ MolecularWeight: 417.5085

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NC=C1)SCCN2C3=C(N=C2N4CC[NH+](CC4)C)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=NC(=NC=C1)SCCN2C3=C(N=C2N4CC[NH+](CC4)C)N(C(=O)NC3=O)C

InChI

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