2-[1,3-dimethyl-2,6-bis(oxidanylidene)-9-phenethyl-purin-8-yl]sulfanylethanoic acid

Systemtic Name: 2-[1,3-dimethyl-2,6-bis(oxidanylidene)-9-phenethyl-purin-8-yl]sulfanylethanoic acid Openeye Name: 2-(1,3-dimethyl-2,6-dioxo-9-phenethyl-purin-8-yl)sulfanylacetic acid CAS Name: 2-[(1,3-dimethyl-2,6-dioxo-9-phenethyl-8-purinyl)thio]acetic acid IUPAC Name: 2-(1,3-dimethyl-2,6-dioxo-9-phenethylpurin-8-yl)sulfanylacetic acid Traditional Name: 2-[(2,6-diketo-1,3-dimethyl-9-phenethyl-purin-8-yl)thio]acetic acid Formula: C17H18N4O4S MolecularWeight: 374.41422

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N=C(N2CCC3=CC=CC=C3)SCC(=O)O

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N=C(N2CCC3=CC=CC=C3)SCC(=O)O

InChI

InChI=1S/C17H18N4O4S/c1-19-14-13(15(24)20(2)17(19)25)18-16(26-10-12(22)23)21(14)9-8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,22,23)