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

Systemtic Name: 1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione Openeye Name: 1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione CAS Name: 1,3-dimethyl-8-(4-methyl-1-piperazin-4-iumyl)-7-[2-[(4-methyl-2-pyrimidinyl)thio]ethyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione Traditional Name: 1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[2-[(4-methylpyrimidin-2-yl)thio]ethyl]xanthine Formula: C19H27N8O2S+ MolecularWeight: 431.53508

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NC=C1)SCCN2C3=C(N=C2N4CC[NH+](CC4)C)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=NC(=NC=C1)SCCN2C3=C(N=C2N4CC[NH+](CC4)C)N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C19H26N8O2S/c1-13-5-6-20-17(21-13)30-12-11-27-14-15(24(3)19(29)25(4)16(14)28)22-18(27)26-9-7-23(2)8-10-26/h5-6H,7-12H2,1-4H3/p+1