ethyl 2-[[7-ethyl-3-methyl-2,6-bis(oxidanylidene)-9H-purin-7-ium-8-yl]sulfanyl]propanoate

Systemtic Name: ethyl 2-[[7-ethyl-3-methyl-2,6-bis(oxidanylidene)-9H-purin-7-ium-8-yl]sulfanyl]propanoate Openeye Name: ethyl 2-[(7-ethyl-3-methyl-2,6-dioxo-9H-purin-7-ium-8-yl)sulfanyl]propanoate CAS Name: 2-[(7-ethyl-3-methyl-2,6-dioxo-9H-purin-7-ium-8-yl)thio]propanoic acid ethyl ester IUPAC Name: ethyl 2-[(7-ethyl-3-methyl-2,6-dioxo-9H-purin-7-ium-8-yl)sulfanyl]propanoate Traditional Name: 2-[(7-ethyl-2,6-diketo-3-methyl-9H-purin-7-ium-8-yl)thio]propionic acid ethyl ester Formula: C13H19N4O4S+ MolecularWeight: 327.37936

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(NC2=C1C(=O)NC(=O)N2C)SC(C)C(=O)OCC

Isomeric SMILES

CC[N+]1=C(NC2=C1C(=O)NC(=O)N2C)SC(C)C(=O)OCC

InChI

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