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

Systemtic Name: 2-[[1,3-dimethyl-2,6-bis(oxidanylidene)-7-propyl-9H-purin-7-ium-8-yl]sulfanyl]ethanoate Openeye Name: 2-[(1,3-dimethyl-2,6-dioxo-7-propyl-9H-purin-7-ium-8-yl)sulfanyl]acetate CAS Name: 2-[(1,3-dimethyl-2,6-dioxo-7-propyl-9H-purin-7-ium-8-yl)thio]acetate IUPAC Name: 2-[(1,3-dimethyl-2,6-dioxo-7-propyl-9H-purin-7-ium-8-yl)sulfanyl]acetate Traditional Name: 2-[(2,6-diketo-1,3-dimethyl-7-propyl-9H-purin-7-ium-8-yl)thio]acetate Formula: C12H16N4O4S MolecularWeight: 312.34484

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C12H16N4O4S/c1-4-5-16-8-9(13-11(16)21-6-7(17)18)14(2)12(20)15(3)10(8)19/h4-6H2,1-3H3,(H,17,18)