2-[[1,3-dimethyl-2,6-bis(oxidanylidene)-7-prop-2-enyl-9H-purin-7-ium-8-yl]sulfanyl]ethanoic acid

Systemtic Name: 2-[[1,3-dimethyl-2,6-bis(oxidanylidene)-7-prop-2-enyl-9H-purin-7-ium-8-yl]sulfanyl]ethanoic acid Openeye Name: 2-[(7-allyl-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl)sulfanyl]acetic acid CAS Name: 2-[(1,3-dimethyl-2,6-dioxo-7-prop-2-enyl-9H-purin-7-ium-8-yl)thio]acetic acid IUPAC Name: 2-[(1,3-dimethyl-2,6-dioxo-7-prop-2-enyl-9H-purin-7-ium-8-yl)sulfanyl]acetic acid Traditional Name: 2-[(7-allyl-2,6-diketo-1,3-dimethyl-9H-purin-7-ium-8-yl)thio]acetic acid Formula: C12H15N4O4S+ MolecularWeight: 311.3369

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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