ethyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate

Systemtic Name: ethyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate Openeye Name: ethyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate CAS Name: 3,5-dinitro-4-(7H-purin-6-ylthio)benzoic acid ethyl ester IUPAC Name: ethyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate Traditional Name: 3,5-dinitro-4-(7H-purin-6-ylthio)benzoic acid ethyl ester Formula: C14H10N6O6S MolecularWeight: 390.3308

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=C(C(=C1)[N+](=O)[O-])SC2=NC=NC3=C2NC=N3)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1=CC(=C(C(=C1)[N+](=O)[O-])SC2=NC=NC3=C2NC=N3)[N+](=O)[O-]

InChI

InChI=1S/C14H10N6O6S/c1-2-26-14(21)7-3-8(19(22)23)11(9(4-7)20(24)25)27-13-10-12(16-5-15-10)17-6-18-13/h3-6H,2H2,1H3,(H,15,16,17,18)