(2-azanyl-4-oxidanylidene-1H-pteridin-6-yl)methyl 4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]benzoate

Systemtic Name: (2-azanyl-4-oxidanylidene-1H-pteridin-6-yl)methyl 4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]benzoate Openeye Name: (2-amino-4-oxo-1H-pteridin-6-yl)methyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate CAS Name: 4-[3-(trifluoromethyl)-3-diazirinyl]benzoic acid (2-amino-4-oxo-1H-pteridin-6-yl)methyl ester IUPAC Name: (2-amino-4-oxo-1H-pteridin-6-yl)methyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate Traditional Name: 4-[3-(trifluoromethyl)diazirin-3-yl]benzoic acid (2-amino-4-keto-1H-pteridin-6-yl)methyl ester Formula: C16H10F3N7O3 MolecularWeight: 405.29091

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)OCC2=CN=C3C(=N2)C(=O)N=C(N3)N)C4(N=N4)C(F)(F)F

Isomeric SMILES

C1=CC(=CC=C1C(=O)OCC2=CN=C3C(=N2)C(=O)N=C(N3)N)C4(N=N4)C(F)(F)F

InChI

InChI=1S/C16H10F3N7O3/c17-16(18,19)15(25-26-15)8-3-1-7(2-4-8)13(28)29-6-9-5-21-11-10(22-9)12(27)24-14(20)23-11/h1-5H,6H2,(H3,20,21,23,24,27)