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

Systemtic Name: ethyl 2-[[1,3,7-trimethyl-2,6-bis(oxidanylidene)-9H-purin-7-ium-8-yl]sulfanyl]ethanoate Openeye Name: ethyl 2-[(1,3,7-trimethyl-2,6-dioxo-9H-purin-7-ium-8-yl)sulfanyl]acetate CAS Name: 2-[(1,3,7-trimethyl-2,6-dioxo-9H-purin-7-ium-8-yl)thio]acetic acid ethyl ester IUPAC Name: ethyl 2-[(1,3,7-trimethyl-2,6-dioxo-9H-purin-7-ium-8-yl)sulfanyl]acetate Traditional Name: 2-[(2,6-diketo-1,3,7-trimethyl-9H-purin-7-ium-8-yl)thio]acetic acid ethyl ester Formula: C12H17N4O4S+ MolecularWeight: 313.35278

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CSC1=[N+](C2=C(N1)N(C(=O)N(C2=O)C)C)C

Isomeric SMILES

CCOC(=O)CSC1=[N+](C2=C(N1)N(C(=O)N(C2=O)C)C)C

InChI

InChI=1S/C12H16N4O4S/c1-5-20-7(17)6-21-11-13-9-8(14(11)2)10(18)16(4)12(19)15(9)3/h5-6H2,1-4H3/p+1