3-[[4-[(5,8-dimethyl-6-oxidanylidene-7H-pteridin-2-yl)amino]phenyl]carbamoylamino]benzoic acid

Systemtic Name: 3-[[4-[(5,8-dimethyl-6-oxidanylidene-7H-pteridin-2-yl)amino]phenyl]carbamoylamino]benzoic acid Openeye Name: 3-[[4-[(5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]phenyl]carbamoylamino]benzoic acid CAS Name: 3-[[[4-[(5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]anilino]-oxomethyl]amino]benzoic acid IUPAC Name: 3-[[4-[(5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]phenyl]carbamoylamino]benzoic acid Traditional Name: 3-[[4-[(6-keto-5,8-dimethyl-7H-pteridin-2-yl)amino]phenyl]carbamoylamino]benzoic acid Formula: C22H21N7O4 MolecularWeight: 447.44664

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Descriptors Computed from Structure

Canonical SMILES:

CN1CC(=O)N(C2=CN=C(N=C21)NC3=CC=C(C=C3)NC(=O)NC4=CC=CC(=C4)C(=O)O)C

Isomeric SMILES

CN1CC(=O)N(C2=CN=C(N=C21)NC3=CC=C(C=C3)NC(=O)NC4=CC=CC(=C4)C(=O)O)C

InChI

InChI=1S/C22H21N7O4/c1-28-12-18(30)29(2)17-11-23-21(27-19(17)28)24-14-6-8-15(9-7-14)25-22(33)26-16-5-3-4-13(10-16)20(31)32/h3-11H,12H2,1-2H3,(H,31,32)(H,23,24,27)(H2,25,26,33)