2-[1,3-dimethyl-2,6-bis(oxidanylidene)-7-prop-2-enyl-purin-8-yl]sulfanylethanoate

Systemtic Name: 2-[1,3-dimethyl-2,6-bis(oxidanylidene)-7-prop-2-enyl-purin-8-yl]sulfanylethanoate Openeye Name: 2-(7-allyl-1,3-dimethyl-2,6-dioxo-purin-8-yl)sulfanylacetate CAS Name: 2-[(1,3-dimethyl-2,6-dioxo-7-prop-2-enyl-8-purinyl)thio]acetate IUPAC Name: 2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate Traditional Name: 2-[(7-allyl-2,6-diketo-1,3-dimethyl-purin-8-yl)thio]acetate Formula: C12H13N4O4S- MolecularWeight: 309.32102

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC(=O)[O-])CC=C

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC(=O)[O-])CC=C

InChI

InChI=1S/C12H14N4O4S/c1-4-5-16-8-9(13-11(16)21-6-7(17)18)14(2)12(20)15(3)10(8)19/h4H,1,5-6H2,2-3H3,(H,17,18)/p-1