2-[[1,3-dimethyl-7-(2-methylpropyl)-2,6-bis(oxidanylidene)-9H-purin-7-ium-8-yl]sulfanyl]ethanoate

Systemtic Name: 2-[[1,3-dimethyl-7-(2-methylpropyl)-2,6-bis(oxidanylidene)-9H-purin-7-ium-8-yl]sulfanyl]ethanoate Openeye Name: 2-[(7-isobutyl-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl)sulfanyl]acetate CAS Name: 2-[[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-9H-purin-7-ium-8-yl]thio]acetate IUPAC Name: 2-[[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetate Traditional Name: 2-[(7-isobutyl-2,6-diketo-1,3-dimethyl-9H-purin-7-ium-8-yl)thio]acetate Formula: C13H18N4O4S MolecularWeight: 326.37142

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C[N+]1=C(NC2=C1C(=O)N(C(=O)N2C)C)SCC(=O)[O-]

Isomeric SMILES

CC(C)C[N+]1=C(NC2=C1C(=O)N(C(=O)N2C)C)SCC(=O)[O-]

InChI

InChI=1S/C13H18N4O4S/c1-7(2)5-17-9-10(14-12(17)22-6-8(18)19)15(3)13(21)16(4)11(9)20/h7H,5-6H2,1-4H3,(H,18,19)