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

Systemtic Name: ethyl 2-[[3,7-dimethyl-2,6-bis(oxidanylidene)-9H-purin-7-ium-8-yl]sulfanyl]propanoate Openeye Name: ethyl 2-[(3,7-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl)sulfanyl]propanoate CAS Name: 2-[(3,7-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl)thio]propanoic acid ethyl ester IUPAC Name: ethyl 2-[(3,7-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl)sulfanyl]propanoate Traditional Name: 2-[(2,6-diketo-3,7-dimethyl-9H-purin-7-ium-8-yl)thio]propionic acid ethyl ester Formula: C12H17N4O4S+ MolecularWeight: 313.35278

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(C)SC1=[N+](C2=C(N1)N(C(=O)NC2=O)C)C

Isomeric SMILES

CCOC(=O)C(C)SC1=[N+](C2=C(N1)N(C(=O)NC2=O)C)C

InChI

InChI=1S/C12H16N4O4S/c1-5-20-10(18)6(2)21-12-13-8-7(15(12)3)9(17)14-11(19)16(8)4/h6H,5H2,1-4H3,(H,14,17,19)/p+1