2-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]sulfanylethanoate

Systemtic Name: 2-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]sulfanylethanoate Openeye Name: 2-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxo-purin-8-yl]sulfanylacetate CAS Name: 2-[[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxo-8-purinyl]thio]acetate IUPAC Name: 2-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetate Traditional Name: 2-[[7-(4-bromobenzyl)-2,6-diketo-1,3-dimethyl-purin-8-yl]thio]acetate Formula: C16H14BrN4O4S- MolecularWeight: 438.27576

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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=C(C=C3)Br

Isomeric SMILES

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

InChI

InChI=1S/C16H15BrN4O4S/c1-19-13-12(14(24)20(2)16(19)25)21(15(18-13)26-8-11(22)23)7-9-3-5-10(17)6-4-9/h3-6H,7-8H2,1-2H3,(H,22,23)/p-1