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

Systemtic Name: 3-[3-methyl-7-(2-methylprop-2-enyl)-2,6-bis(oxidanylidene)purin-8-yl]sulfanylpropanoate Openeye Name: 3-[3-methyl-7-(2-methylallyl)-2,6-dioxo-purin-8-yl]sulfanylpropanoate CAS Name: 3-[[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxo-8-purinyl]thio]propanoate IUPAC Name: 3-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate Traditional Name: 3-[[2,6-diketo-3-methyl-7-(2-methylallyl)purin-8-yl]thio]propionate Formula: C13H15N4O4S- MolecularWeight: 323.3476

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Descriptors Computed from Structure

Canonical SMILES:

CC(=C)CN1C2=C(N=C1SCCC(=O)[O-])N(C(=O)NC2=O)C

Isomeric SMILES

CC(=C)CN1C2=C(N=C1SCCC(=O)[O-])N(C(=O)NC2=O)C

InChI

InChI=1S/C13H16N4O4S/c1-7(2)6-17-9-10(16(3)12(21)15-11(9)20)14-13(17)22-5-4-8(18)19/h1,4-6H2,2-3H3,(H,18,19)(H,15,20,21)/p-1