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

Systemtic Name: 3-[1,3-dimethyl-7-(2-methylprop-2-enyl)-2,6-bis(oxidanylidene)purin-8-yl]sulfanylpropanoate Openeye Name: 3-[1,3-dimethyl-7-(2-methylallyl)-2,6-dioxo-purin-8-yl]sulfanylpropanoate CAS Name: 3-[[1,3-dimethyl-7-(2-methylprop-2-enyl)-2,6-dioxo-8-purinyl]thio]propanoate IUPAC Name: 3-[1,3-dimethyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate Traditional Name: 3-[[2,6-diketo-1,3-dimethyl-7-(2-methylallyl)purin-8-yl]thio]propionate Formula: C14H17N4O4S- MolecularWeight: 337.37418

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Descriptors Computed from Structure

Canonical SMILES:

CC(=C)CN1C2=C(N=C1SCCC(=O)[O-])N(C(=O)N(C2=O)C)C

Isomeric SMILES

CC(=C)CN1C2=C(N=C1SCCC(=O)[O-])N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C14H18N4O4S/c1-8(2)7-18-10-11(15-13(18)23-6-5-9(19)20)16(3)14(22)17(4)12(10)21/h1,5-7H2,2-4H3,(H,19,20)/p-1