7-ethyl-1,3-dimethyl-8-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxidanylidene-ethyl]sulfanyl-purine-2,6-dione

Systemtic Name: 7-ethyl-1,3-dimethyl-8-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxidanylidene-ethyl]sulfanyl-purine-2,6-dione Openeye Name: 7-ethyl-1,3-dimethyl-8-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxo-ethyl]sulfanyl-purine-2,6-dione CAS Name: 7-ethyl-1,3-dimethyl-8-[[2-(4-methyl-1-piperazin-4-iumyl)-2-oxoethyl]thio]purine-2,6-dione IUPAC Name: 7-ethyl-1,3-dimethyl-8-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]sulfanylpurine-2,6-dione Traditional Name: 7-ethyl-8-[[2-keto-2-(4-methylpiperazin-4-ium-1-yl)ethyl]thio]-1,3-dimethyl-xanthine Formula: C16H25N6O3S+ MolecularWeight: 381.4731

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(N=C1SCC(=O)N3CC[NH+](CC3)C)N(C(=O)N(C2=O)C)C

Isomeric SMILES

CCN1C2=C(N=C1SCC(=O)N3CC[NH+](CC3)C)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C16H24N6O3S/c1-5-22-12-13(19(3)16(25)20(4)14(12)24)17-15(22)26-10-11(23)21-8-6-18(2)7-9-21/h5-10H2,1-4H3/p+1