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

Systemtic Name: 2-[[1,3-dimethyl-2,6-bis(oxidanylidene)-7-pentyl-9H-purin-7-ium-8-yl]sulfanyl]ethanoate Openeye Name: 2-[(1,3-dimethyl-2,6-dioxo-7-pentyl-9H-purin-7-ium-8-yl)sulfanyl]acetate CAS Name: 2-[(1,3-dimethyl-2,6-dioxo-7-pentyl-9H-purin-7-ium-8-yl)thio]acetate IUPAC Name: 2-[(1,3-dimethyl-2,6-dioxo-7-pentyl-9H-purin-7-ium-8-yl)sulfanyl]acetate Traditional Name: 2-[(7-amyl-2,6-diketo-1,3-dimethyl-9H-purin-7-ium-8-yl)thio]acetate Formula: C14H20N4O4S MolecularWeight: 340.398

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H20N4O4S/c1-4-5-6-7-18-10-11(15-13(18)23-8-9(19)20)16(2)14(22)17(3)12(10)21/h4-8H2,1-3H3,(H,19,20)