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

Systemtic Name: octyl 3,5-dinitro-4-(5H-purin-6-ylsulfanyl)benzoate Openeye Name: octyl 3,5-dinitro-4-(5H-purin-6-ylsulfanyl)benzoate CAS Name: 3,5-dinitro-4-(5H-purin-6-ylthio)benzoic acid octyl ester IUPAC Name: octyl 3,5-dinitro-4-(5H-purin-6-ylsulfanyl)benzoate Traditional Name: 3,5-dinitro-4-(5H-purin-6-ylthio)benzoic acid octyl ester Formula: C20H22N6O6S MolecularWeight: 474.49028

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCOC(=O)C1=CC(=C(C(=C1)[N+](=O)[O-])SC2=NC=NC3=NC=NC32)[N+](=O)[O-]

Isomeric SMILES

CCCCCCCCOC(=O)C1=CC(=C(C(=C1)[N+](=O)[O-])SC2=NC=NC3=NC=NC32)[N+](=O)[O-]

InChI

InChI=1S/C20H22N6O6S/c1-2-3-4-5-6-7-8-32-20(27)13-9-14(25(28)29)17(15(10-13)26(30)31)33-19-16-18(22-11-21-16)23-12-24-19/h9-12,16H,2-8H2,1H3