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

Systemtic Name: (phenylmethyl) 2-[3-methyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-8-yl]sulfanylethanoate Openeye Name: benzyl 2-(7-benzyl-3-methyl-2,6-dioxo-purin-8-yl)sulfanylacetate CAS Name: 2-[[3-methyl-2,6-dioxo-7-(phenylmethyl)-8-purinyl]thio]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate Traditional Name: 2-[(7-benzyl-2,6-diketo-3-methyl-purin-8-yl)thio]acetic acid benzyl ester Formula: C22H20N4O4S MolecularWeight: 436.4836

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(=O)OCC3=CC=CC=C3)CC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(=O)OCC3=CC=CC=C3)CC4=CC=CC=C4

InChI

InChI=1S/C22H20N4O4S/c1-25-19-18(20(28)24-21(25)29)26(12-15-8-4-2-5-9-15)22(23-19)31-14-17(27)30-13-16-10-6-3-7-11-16/h2-11H,12-14H2,1H3,(H,24,28,29)