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

Systemtic Name: 1,3,7-trimethyl-8-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxidanylidene-ethyl]sulfanyl-purine-2,6-dione Openeye Name: 1,3,7-trimethyl-8-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxo-ethyl]sulfanyl-purine-2,6-dione CAS Name: 1,3,7-trimethyl-8-[[2-(4-methyl-1-piperazin-4-iumyl)-2-oxoethyl]thio]purine-2,6-dione IUPAC Name: 1,3,7-trimethyl-8-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]sulfanylpurine-2,6-dione Traditional Name: 8-[[2-keto-2-(4-methylpiperazin-4-ium-1-yl)ethyl]thio]-1,3,7-trimethyl-xanthine Formula: C15H23N6O3S+ MolecularWeight: 367.44652

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C(=O)CSC2=NC3=C(N2C)C(=O)N(C(=O)N3C)C

Isomeric SMILES

C[NH+]1CCN(CC1)C(=O)CSC2=NC3=C(N2C)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C15H22N6O3S/c1-17-5-7-21(8-6-17)10(22)9-25-14-16-12-11(18(14)2)13(23)20(4)15(24)19(12)3/h5-9H2,1-4H3/p+1