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

Systemtic Name: 2-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-bis(oxidanylidene)-9H-purin-7-ium-8-yl]sulfanyl]ethanoate Openeye Name: 2-[(7-isopentyl-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl)sulfanyl]acetate CAS Name: 2-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-9H-purin-7-ium-8-yl]thio]acetate IUPAC Name: 2-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetate Traditional Name: 2-[(7-isoamyl-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:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H20N4O4S/c1-8(2)5-6-18-10-11(15-13(18)23-7-9(19)20)16(3)14(22)17(4)12(10)21/h8H,5-7H2,1-4H3,(H,19,20)