(4-nitrophenyl) 2-(6-sulfanylidene-3H-purin-9-yl)ethanoate

Systemtic Name: (4-nitrophenyl) 2-(6-sulfanylidene-3H-purin-9-yl)ethanoate Openeye Name: (4-nitrophenyl) 2-(6-thioxo-3H-purin-9-yl)acetate CAS Name: 2-(6-sulfanylidene-3H-purin-9-yl)acetic acid (4-nitrophenyl) ester IUPAC Name: (4-nitrophenyl) 2-(6-sulfanylidene-3H-purin-9-yl)acetate Traditional Name: 2-(6-thioxo-3H-purin-9-yl)acetic acid (4-nitrophenyl) ester Formula: C13H9N5O4S MolecularWeight: 331.30666

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1[N+](=O)[O-])OC(=O)CN2C=NC3=C2NC=NC3=S

Isomeric SMILES

C1=CC(=CC=C1[N+](=O)[O-])OC(=O)CN2C=NC3=C2NC=NC3=S

InChI

InChI=1S/C13H9N5O4S/c19-10(22-9-3-1-8(2-4-9)18(20)21)5-17-7-16-11-12(17)14-6-15-13(11)23/h1-4,6-7H,5H2,(H,14,15,23)