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

Systemtic Name: butyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate Openeye Name: butyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate CAS Name: 3,5-dinitro-4-(7H-purin-6-ylthio)benzoic acid butyl ester IUPAC Name: butyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate Traditional Name: 3,5-dinitro-4-(7H-purin-6-ylthio)benzoic acid butyl ester Formula: C16H14N6O6S MolecularWeight: 418.38396

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H14N6O6S/c1-2-3-4-28-16(23)9-5-10(21(24)25)13(11(6-9)22(26)27)29-15-12-14(18-7-17-12)19-8-20-15/h5-8H,2-4H2,1H3,(H,17,18,19,20)