4-[[1,3,7-trimethyl-2,6-bis(oxidanylidene)purin-8-yl]sulfanylmethyl]benzoate

Systemtic Name: 4-[[1,3,7-trimethyl-2,6-bis(oxidanylidene)purin-8-yl]sulfanylmethyl]benzoate Openeye Name: 4-[(1,3,7-trimethyl-2,6-dioxo-purin-8-yl)sulfanylmethyl]benzoate CAS Name: 4-[[(1,3,7-trimethyl-2,6-dioxo-8-purinyl)thio]methyl]benzoate IUPAC Name: 4-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethyl]benzoate Traditional Name: 4-[[(2,6-diketo-1,3,7-trimethyl-purin-8-yl)thio]methyl]benzoate Formula: C16H15N4O4S- MolecularWeight: 359.3797

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1SCC3=CC=C(C=C3)C(=O)[O-])N(C(=O)N(C2=O)C)C

Isomeric SMILES

CN1C2=C(N=C1SCC3=CC=C(C=C3)C(=O)[O-])N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C16H16N4O4S/c1-18-11-12(19(2)16(24)20(3)13(11)21)17-15(18)25-8-9-4-6-10(7-5-9)14(22)23/h4-7H,8H2,1-3H3,(H,22,23)/p-1