2-[1,3-dimethyl-7-(2-methylpropyl)-2,6-bis(oxidanylidene)purin-8-yl]sulfanylethanoate

Systemtic Name: 2-[1,3-dimethyl-7-(2-methylpropyl)-2,6-bis(oxidanylidene)purin-8-yl]sulfanylethanoate Openeye Name: 2-(7-isobutyl-1,3-dimethyl-2,6-dioxo-purin-8-yl)sulfanylacetate CAS Name: 2-[[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-8-purinyl]thio]acetate IUPAC Name: 2-[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]sulfanylacetate Traditional Name: 2-[(7-isobutyl-2,6-diketo-1,3-dimethyl-purin-8-yl)thio]acetate Formula: C13H17N4O4S- MolecularWeight: 325.36348

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C2=C(N=C1SCC(=O)[O-])N(C(=O)N(C2=O)C)C

Isomeric SMILES

CC(C)CN1C2=C(N=C1SCC(=O)[O-])N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C13H18N4O4S/c1-7(2)5-17-9-10(14-12(17)22-6-8(18)19)15(3)13(21)16(4)11(9)20/h7H,5-6H2,1-4H3,(H,18,19)/p-1