propan-2-yl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate

Systemtic Name: propan-2-yl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate Openeye Name: isopropyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate CAS Name: 3,5-dinitro-4-(7H-purin-6-ylthio)benzoic acid propan-2-yl ester IUPAC Name: propan-2-yl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate Traditional Name: 3,5-dinitro-4-(7H-purin-6-ylthio)benzoic acid isopropyl ester Formula: C15H12N6O6S MolecularWeight: 404.35738

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C15H12N6O6S/c1-7(2)27-15(22)8-3-9(20(23)24)12(10(4-8)21(25)26)28-14-11-13(17-5-16-11)18-6-19-14/h3-7H,1-2H3,(H,16,17,18,19)