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

Systemtic Name: 7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-8-(4-ethylpiperazin-4-ium-1-yl)-1,3-dimethyl-purine-2,6-dione Openeye Name: 7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-8-(4-ethylpiperazin-4-ium-1-yl)-1,3-dimethyl-purine-2,6-dione CAS Name: 7-[2-[(4,6-dimethyl-2-pyrimidinyl)thio]ethyl]-8-(4-ethyl-1-piperazin-4-iumyl)-1,3-dimethylpurine-2,6-dione IUPAC Name: 7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-8-(4-ethylpiperazin-4-ium-1-yl)-1,3-dimethylpurine-2,6-dione Traditional Name: 7-[2-[(4,6-dimethylpyrimidin-2-yl)thio]ethyl]-8-(4-ethylpiperazin-4-ium-1-yl)-1,3-dimethyl-xanthine Formula: C21H31N8O2S+ MolecularWeight: 459.58824

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H30N8O2S/c1-6-27-7-9-28(10-8-27)20-24-17-16(18(30)26(5)21(31)25(17)4)29(20)11-12-32-19-22-14(2)13-15(3)23-19/h13H,6-12H2,1-5H3/p+1