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

Systemtic Name: (phenylmethyl) 2-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]sulfanylethanoate Openeye Name: benzyl 2-(3,7-dimethyl-2,6-dioxo-purin-8-yl)sulfanylacetate CAS Name: 2-[(3,7-dimethyl-2,6-dioxo-8-purinyl)thio]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-(3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate Traditional Name: 2-[(2,6-diketo-3,7-dimethyl-purin-8-yl)thio]acetic acid benzyl ester Formula: C16H16N4O4S MolecularWeight: 360.38764

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1SCC(=O)OCC3=CC=CC=C3)N(C(=O)NC2=O)C

Isomeric SMILES

CN1C2=C(N=C1SCC(=O)OCC3=CC=CC=C3)N(C(=O)NC2=O)C

InChI

InChI=1S/C16H16N4O4S/c1-19-12-13(20(2)15(23)18-14(12)22)17-16(19)25-9-11(21)24-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,18,22,23)