N-(2-nitrophenyl)-2-[1,3,7-trimethyl-2,6-bis(oxidanylidene)purin-8-yl]sulfanyl-ethanamide

Systemtic Name: N-(2-nitrophenyl)-2-[1,3,7-trimethyl-2,6-bis(oxidanylidene)purin-8-yl]sulfanyl-ethanamide Openeye Name: N-(2-nitrophenyl)-2-(1,3,7-trimethyl-2,6-dioxo-purin-8-yl)sulfanyl-acetamide CAS Name: N-(2-nitrophenyl)-2-[(1,3,7-trimethyl-2,6-dioxo-8-purinyl)thio]acetamide IUPAC Name: N-(2-nitrophenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide Traditional Name: 2-[(2,6-diketo-1,3,7-trimethyl-purin-8-yl)thio]-N-(2-nitrophenyl)acetamide Formula: C16H16N6O5S MolecularWeight: 404.40044

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1SCC(=O)NC3=CC=CC=C3[N+](=O)[O-])N(C(=O)N(C2=O)C)C

Isomeric SMILES

CN1C2=C(N=C1SCC(=O)NC3=CC=CC=C3[N+](=O)[O-])N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C16H16N6O5S/c1-19-12-13(20(2)16(25)21(3)14(12)24)18-15(19)28-8-11(23)17-9-6-4-5-7-10(9)22(26)27/h4-7H,8H2,1-3H3,(H,17,23)