2-[3-methyl-2,6-bis(oxidanylidene)-7-(3-phenylpropyl)purin-8-yl]sulfanylethanoate

Systemtic Name: 2-[3-methyl-2,6-bis(oxidanylidene)-7-(3-phenylpropyl)purin-8-yl]sulfanylethanoate Openeye Name: 2-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylacetate CAS Name: 2-[[3-methyl-2,6-dioxo-7-(3-phenylpropyl)-8-purinyl]thio]acetate IUPAC Name: 2-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylacetate Traditional Name: 2-[[2,6-diketo-3-methyl-7-(3-phenylpropyl)purin-8-yl]thio]acetate Formula: C17H17N4O4S- MolecularWeight: 373.40628

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(=O)[O-])CCCC3=CC=CC=C3

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(=O)[O-])CCCC3=CC=CC=C3

InChI

InChI=1S/C17H18N4O4S/c1-20-14-13(15(24)19-16(20)25)21(17(18-14)26-10-12(22)23)9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,22,23)(H,19,24,25)/p-1