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

Systemtic Name: 3-[1,3-dimethyl-2,6-bis(oxidanylidene)-7-prop-2-enyl-purin-8-yl]sulfanylpropanoic acid Openeye Name: 3-(7-allyl-1,3-dimethyl-2,6-dioxo-purin-8-yl)sulfanylpropanoic acid CAS Name: 3-[(1,3-dimethyl-2,6-dioxo-7-prop-2-enyl-8-purinyl)thio]propanoic acid IUPAC Name: 3-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylpropanoic acid Traditional Name: 3-[(7-allyl-2,6-diketo-1,3-dimethyl-purin-8-yl)thio]propionic acid Formula: C13H16N4O4S MolecularWeight: 324.35554

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCCC(=O)O)CC=C

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCCC(=O)O)CC=C

InChI

InChI=1S/C13H16N4O4S/c1-4-6-17-9-10(14-12(17)22-7-5-8(18)19)15(2)13(21)16(3)11(9)20/h4H,1,5-7H2,2-3H3,(H,18,19)