4-[(2-acetamido-4-oxidanylidene-1H-pteridin-6-yl)methyl-[2,2,2-tris(fluoranyl)ethanoyl]amino]benzoic acid

Systemtic Name: 4-[(2-acetamido-4-oxidanylidene-1H-pteridin-6-yl)methyl-[2,2,2-tris(fluoranyl)ethanoyl]amino]benzoic acid Openeye Name: 4-[(2-acetamido-4-oxo-1H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid CAS Name: 4-[(2-acetamido-4-oxo-1H-pteridin-6-yl)methyl-(2,2,2-trifluoro-1-oxoethyl)amino]benzoic acid IUPAC Name: 4-[(2-acetamido-4-oxo-1H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid Traditional Name: 4-[(2-acetamido-4-keto-1H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid Formula: C18H13F3N6O5 MolecularWeight: 456.284159

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=NC(=O)C2=NC(=CN=C2N1)CN(C3=CC=C(C=C3)C(=O)O)C(=O)C(F)(F)F

Isomeric SMILES

CC(=O)NC1=NC(=O)C2=NC(=CN=C2N1)CN([13C]3=[13CH][13CH]=[13C]([13CH]=[13CH]3)C(=O)O)C(=O)C(F)(F)F

InChI

InChI=1S/C18H13F3N6O5/c1-8(28)23-17-25-13-12(14(29)26-17)24-10(6-22-13)7-27(16(32)18(19,20)21)11-4-2-9(3-5-11)15(30)31/h2-6H,7H2,1H3,(H,30,31)(H2,22,23,25,26,28,29)/i2+1,3+1,4+1,5+1,9+1,11+1