9-methyl-7-oxidanidyl-6-phenylsulfanyl-purin-7-ium-8-carboxylate

Systemtic Name: 9-methyl-7-oxidanidyl-6-phenylsulfanyl-purin-7-ium-8-carboxylate Openeye Name: 9-methyl-7-oxido-6-phenylsulfanyl-purin-7-ium-8-carboxylate CAS Name: 9-methyl-7-oxido-6-(phenylthio)-8-purin-7-iumcarboxylate IUPAC Name: 9-methyl-7-oxido-6-phenylsulfanylpurin-7-ium-8-carboxylate Traditional Name: 9-methyl-7-oxido-6-(phenylthio)purin-7-ium-8-carboxylate Formula: C13H9N4O3S- MolecularWeight: 301.30056

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=NC=N2)SC3=CC=CC=C3)[N+](=C1C(=O)[O-])[O-]

Isomeric SMILES

CN1C2=C(C(=NC=N2)SC3=CC=CC=C3)[N+](=C1C(=O)[O-])[O-]

InChI

InChI=1S/C13H10N4O3S/c1-16-10-9(17(20)12(16)13(18)19)11(15-7-14-10)21-8-5-3-2-4-6-8/h2-7H,1H3,(H,18,19)/p-1