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

Systemtic Name: 3-[[3-methyl-2,6-bis(oxidanylidene)-7-prop-2-enyl-9H-purin-7-ium-8-yl]sulfanyl]propanoate Openeye Name: 3-[(7-allyl-3-methyl-2,6-dioxo-9H-purin-7-ium-8-yl)sulfanyl]propanoate CAS Name: 3-[(3-methyl-2,6-dioxo-7-prop-2-enyl-9H-purin-7-ium-8-yl)thio]propanoate IUPAC Name: 3-[(3-methyl-2,6-dioxo-7-prop-2-enyl-9H-purin-7-ium-8-yl)sulfanyl]propanoate Traditional Name: 3-[(7-allyl-2,6-diketo-3-methyl-9H-purin-7-ium-8-yl)thio]propionate Formula: C12H14N4O4S MolecularWeight: 310.32896

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)[N+](=C(N2)SCCC(=O)[O-])CC=C

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)[N+](=C(N2)SCCC(=O)[O-])CC=C

InChI

InChI=1S/C12H14N4O4S/c1-3-5-16-8-9(15(2)11(20)14-10(8)19)13-12(16)21-6-4-7(17)18/h3H,1,4-6H2,2H3,(H2,14,17,18,19,20)