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

Systemtic Name: 7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Openeye Name: 7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione CAS Name: 7-[2-[(4,6-dimethyl-2-pyrimidinyl)thio]ethyl]-1,3-dimethyl-8-(4-methyl-1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Traditional Name: 7-[2-[(4,6-dimethylpyrimidin-2-yl)thio]ethyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)xanthine Formula: C20H29N8O2S+ MolecularWeight: 445.56166

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SCCN2C3=C(N=C2N4CC[NH+](CC4)C)N(C(=O)N(C3=O)C)C)C

Isomeric SMILES

CC1=CC(=NC(=N1)SCCN2C3=C(N=C2N4CC[NH+](CC4)C)N(C(=O)N(C3=O)C)C)C

InChI

InChI=1S/C20H28N8O2S/c1-13-12-14(2)22-18(21-13)31-11-10-28-15-16(25(4)20(30)26(5)17(15)29)23-19(28)27-8-6-24(3)7-9-27/h12H,6-11H2,1-5H3/p+1