2-azanyl-1,7,9-trimethyl-purin-9-ium-6-one; 2,2,2-tris(fluoranyl)ethanoate

Systemtic Name: 2-azanyl-1,7,9-trimethyl-purin-9-ium-6-one; 2,2,2-tris(fluoranyl)ethanoate Openeye Name: 2-amino-1,7,9-trimethyl-purin-9-ium-6-one; 2,2,2-trifluoroacetate CAS Name: 2-amino-1,7,9-trimethyl-6-purin-9-iumone; 2,2,2-trifluoroacetate IUPAC Name: 2-amino-1,7,9-trimethylpurin-9-ium-6-one; 2,2,2-trifluoroacetate Traditional Name: 2-amino-1,7,9-trimethyl-purin-9-ium-6-one; 2,2,2-trifluoroacetate Formula: C10H12F3N5O3 MolecularWeight: 307.22919

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=[N+](C2=C1C(=O)N(C(=N2)N)C)C.C(=O)(C(F)(F)F)[O-]

Isomeric SMILES

CN1C=[N+](C2=C1C(=O)N(C(=N2)N)C)C.C(=O)(C(F)(F)F)[O-]

InChI

InChI=1S/C8H11N5O.C2HF3O2/c1-11-4-12(2)6-5(11)7(14)13(3)8(9)10-6;3-2(4,5)1(6)7/h4H,1-3H3,(H-,9,10,14);(H,6,7)