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

Systemtic Name: propyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate Openeye Name: propyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate CAS Name: 3,5-dinitro-4-(7H-purin-6-ylthio)benzoic acid propyl ester IUPAC Name: propyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate Traditional Name: 3,5-dinitro-4-(7H-purin-6-ylthio)benzoic acid propyl ester Formula: C15H12N6O6S MolecularWeight: 404.35738

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C15H12N6O6S/c1-2-3-27-15(22)8-4-9(20(23)24)12(10(5-8)21(25)26)28-14-11-13(17-6-16-11)18-7-19-14/h4-7H,2-3H2,1H3,(H,16,17,18,19)