2-[3-methyl-2,6-bis(oxidanylidene)-1,7-bis(phenylmethyl)purin-8-yl]sulfanylethanoate

Systemtic Name: 2-[3-methyl-2,6-bis(oxidanylidene)-1,7-bis(phenylmethyl)purin-8-yl]sulfanylethanoate Openeye Name: 2-(1,7-dibenzyl-3-methyl-2,6-dioxo-purin-8-yl)sulfanylacetate CAS Name: 2-[[3-methyl-2,6-dioxo-1,7-bis(phenylmethyl)-8-purinyl]thio]acetate IUPAC Name: 2-(1,7-dibenzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate Traditional Name: 2-[(1,7-dibenzyl-2,6-diketo-3-methyl-purin-8-yl)thio]acetate Formula: C22H19N4O4S- MolecularWeight: 435.47566

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)CC3=CC=CC=C3)N(C(=N2)SCC(=O)[O-])CC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)CC3=CC=CC=C3)N(C(=N2)SCC(=O)[O-])CC4=CC=CC=C4

InChI

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