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9-methyl-7-oxidanidyl-6-[[3-(trifluoromethyl)phenyl]amino]purin-7-ium-8-carboxylic acid

9-methyl-7-oxidanidyl-6-[[3-(trifluoromethyl)phenyl]amino]purin-7-ium-8-carboxylic acid

Systemtic Name:9-methyl-7-oxidanidyl-6-[[3-(trifluoromethyl)phenyl]amino]purin-7-ium-8-carboxylic acid
Openeye Name:9-methyl-7-oxido-6-[3-(trifluoromethyl)anilino]purin-7-ium-8-carboxylic acid
CAS Name:9-methyl-7-oxido-6-[3-(trifluoromethyl)anilino]-8-purin-7-iumcarboxylic acid
IUPAC Name:9-methyl-7-oxido-6-[3-(trifluoromethyl)anilino]purin-7-ium-8-carboxylic acid
Traditional Name:9-methyl-7-oxido-6-[3-(trifluoromethyl)anilino]purin-7-ium-8-carboxylic acid
Formula: C14H10F3N5O3
MolecularWeight: 353.25611
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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=NC=N2)NC3=CC=CC(=C3)C(F)(F)F)[N+](=C1C(=O)O)[O-]


Isomeric SMILES

CN1C2=C(C(=NC=N2)NC3=CC=CC(=C3)C(F)(F)F)[N+](=C1C(=O)O)[O-]


InChI

InChI=1S/C14H10F3N5O3/c1-21-11-9(22(25)12(21)13(23)24)10(18-6-19-11)20-8-4-2-3-7(5-8)14(15,16)17/h2-6H,1H3,(H,23,24)(H,18,19,20)


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