2-[[4-[(2-azanyl-4-oxidanylidene-1H-pteridin-6-yl)methyl-(cyanomethyl)amino]phenyl]carbonylamino]pentanedioic acid

Systemtic Name: 2-[[4-[(2-azanyl-4-oxidanylidene-1H-pteridin-6-yl)methyl-(cyanomethyl)amino]phenyl]carbonylamino]pentanedioic acid Openeye Name: 2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methyl-(cyanomethyl)amino]benzoyl]amino]pentanedioic acid CAS Name: 2-[[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methyl-(cyanomethyl)amino]phenyl]-oxomethyl]amino]pentanedioic acid IUPAC Name: 2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methyl-(cyanomethyl)amino]benzoyl]amino]pentanedioic acid Traditional Name: 2-[[4-[(2-amino-4-keto-1H-pteridin-6-yl)methyl-(cyanomethyl)amino]benzoyl]amino]glutaric acid Formula: C21H20N8O6 MolecularWeight: 480.4335

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)N(CC#N)CC2=CN=C3C(=N2)C(=O)N=C(N3)N

Isomeric SMILES

C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)N(CC#N)CC2=CN=C3C(=N2)C(=O)N=C(N3)N

InChI

InChI=1S/C21H20N8O6/c22-7-8-29(10-12-9-24-17-16(25-12)19(33)28-21(23)27-17)13-3-1-11(2-4-13)18(32)26-14(20(34)35)5-6-15(30)31/h1-4,9,14H,5-6,8,10H2,(H,26,32)(H,30,31)(H,34,35)(H3,23,24,27,28,33)