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

Systemtic Name: hexadecyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate Openeye Name: hexadecyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate CAS Name: 3,5-dinitro-4-(7H-purin-6-ylthio)benzoic acid hexadecyl ester IUPAC Name: hexadecyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate Traditional Name: 3,5-dinitro-4-(7H-purin-6-ylthio)benzoic acid cetyl ester Formula: C28H38N6O6S MolecularWeight: 586.70292

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C28H38N6O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-40-28(35)21-17-22(33(36)37)25(23(18-21)34(38)39)41-27-24-26(30-19-29-24)31-20-32-27/h17-20H,2-16H2,1H3,(H,29,30,31,32)