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

Systemtic Name: methyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate Openeye Name: methyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate CAS Name: 3,5-dinitro-4-(7H-purin-6-ylthio)benzoic acid methyl ester IUPAC Name: methyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate Traditional Name: 3,5-dinitro-4-(7H-purin-6-ylthio)benzoic acid methyl ester Formula: C13H8N6O6S MolecularWeight: 376.30422

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H8N6O6S/c1-25-13(20)6-2-7(18(21)22)10(8(3-6)19(23)24)26-12-9-11(15-4-14-9)16-5-17-12/h2-5H,1H3,(H,14,15,16,17)