methyl 3-nitro-4-(7H-purin-1-ium-6-ylsulfanyl)benzoate

Systemtic Name: methyl 3-nitro-4-(7H-purin-1-ium-6-ylsulfanyl)benzoate Openeye Name: methyl 3-nitro-4-(7H-purin-1-ium-6-ylsulfanyl)benzoate CAS Name: 3-nitro-4-(7H-purin-1-ium-6-ylthio)benzoic acid methyl ester IUPAC Name: methyl 3-nitro-4-(7H-purin-1-ium-6-ylsulfanyl)benzoate Traditional Name: 3-nitro-4-(7H-purin-1-ium-6-ylthio)benzoic acid methyl ester Formula: C13H10N5O4S+ MolecularWeight: 332.3146

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H9N5O4S/c1-22-13(19)7-2-3-9(8(4-7)18(20)21)23-12-10-11(15-5-14-10)16-6-17-12/h2-6H,1H3,(H,14,15,16,17)/p+1