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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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