2-[3-methyl-2,6-bis(oxidanylidene)-7-phenethyl-purin-8-yl]sulfanylethanoic acid

Systemtic Name: 2-[3-methyl-2,6-bis(oxidanylidene)-7-phenethyl-purin-8-yl]sulfanylethanoic acid Openeye Name: 2-(3-methyl-2,6-dioxo-7-phenethyl-purin-8-yl)sulfanylacetic acid CAS Name: 2-[(3-methyl-2,6-dioxo-7-phenethyl-8-purinyl)thio]acetic acid IUPAC Name: 2-(3-methyl-2,6-dioxo-7-phenethylpurin-8-yl)sulfanylacetic acid Traditional Name: 2-[(2,6-diketo-3-methyl-7-phenethyl-purin-8-yl)thio]acetic acid Formula: C16H16N4O4S MolecularWeight: 360.38764

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(=O)O)CCC3=CC=CC=C3

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(=O)O)CCC3=CC=CC=C3

InChI

InChI=1S/C16H16N4O4S/c1-19-13-12(14(23)18-15(19)24)20(16(17-13)25-9-11(21)22)8-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,21,22)(H,18,23,24)