1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone

Systemtic Name: 1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone Openeye Name: 1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone CAS Name: 1-(4-nitrophenyl)-2-(7H-purin-6-ylthio)ethanone IUPAC Name: 1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone Traditional Name: 1-(4-nitrophenyl)-2-(7H-purin-6-ylthio)ethanone Formula: C13H9N5O3S MolecularWeight: 315.30726

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)CSC2=NC=NC3=C2NC=N3)[N+](=O)[O-]

Isomeric SMILES

C1=CC(=CC=C1C(=O)CSC2=NC=NC3=C2NC=N3)[N+](=O)[O-]

InChI

InChI=1S/C13H9N5O3S/c19-10(8-1-3-9(4-2-8)18(20)21)5-22-13-11-12(15-6-14-11)16-7-17-13/h1-4,6-7H,5H2,(H,14,15,16,17)