(phenylmethyl) 2-[1,3,9-trimethyl-2,6-bis(oxidanylidene)purin-8-yl]sulfanylethanoate

Systemtic Name: (phenylmethyl) 2-[1,3,9-trimethyl-2,6-bis(oxidanylidene)purin-8-yl]sulfanylethanoate Openeye Name: benzyl 2-(1,3,9-trimethyl-2,6-dioxo-purin-8-yl)sulfanylacetate CAS Name: 2-[(1,3,9-trimethyl-2,6-dioxo-8-purinyl)thio]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetate Traditional Name: 2-[(2,6-diketo-1,3,9-trimethyl-purin-8-yl)thio]acetic acid benzyl ester Formula: C17H18N4O4S MolecularWeight: 374.41422

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C(=O)N2C)C)N=C1SCC(=O)OCC3=CC=CC=C3

Isomeric SMILES

CN1C2=C(C(=O)N(C(=O)N2C)C)N=C1SCC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C17H18N4O4S/c1-19-14-13(15(23)21(3)17(24)20(14)2)18-16(19)26-10-12(22)25-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3