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

Systemtic Name: 2-[3,7-dimethyl-2,6-bis(oxidanylidene)-1-(phenylmethyl)purin-8-yl]sulfanylethanoate Openeye Name: 2-(1-benzyl-3,7-dimethyl-2,6-dioxo-purin-8-yl)sulfanylacetate CAS Name: 2-[[3,7-dimethyl-2,6-dioxo-1-(phenylmethyl)-8-purinyl]thio]acetate IUPAC Name: 2-(1-benzyl-3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate Traditional Name: 2-[(1-benzyl-2,6-diketo-3,7-dimethyl-purin-8-yl)thio]acetate Formula: C16H15N4O4S- MolecularWeight: 359.3797

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1SCC(=O)[O-])N(C(=O)N(C2=O)CC3=CC=CC=C3)C

Isomeric SMILES

CN1C2=C(N=C1SCC(=O)[O-])N(C(=O)N(C2=O)CC3=CC=CC=C3)C

InChI

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