(3S)-3-[[4-[(2-azanyl-4-oxidanidyl-pteridin-6-yl)methylamino]phenyl]carbonylamino]hexanedioate

Systemtic Name: (3S)-3-[[4-[(2-azanyl-4-oxidanidyl-pteridin-6-yl)methylamino]phenyl]carbonylamino]hexanedioate Openeye Name: (3S)-3-[[4-[(2-amino-4-oxido-pteridin-6-yl)methylamino]benzoyl]amino]hexanedioate CAS Name: (3S)-3-[[[4-[(2-amino-4-oxido-6-pteridinyl)methylamino]phenyl]-oxomethyl]amino]hexanedioate IUPAC Name: (3S)-3-[[4-[(2-amino-4-oxidopteridin-6-yl)methylamino]benzoyl]amino]hexanedioate Traditional Name: (3S)-3-[[4-[(2-amino-4-oxido-pteridin-6-yl)methylamino]benzoyl]amino]adipate Formula: C20H18N7O6-3 MolecularWeight: 452.40022

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)NC(CCC(=O)[O-])CC(=O)[O-])NCC2=CN=C3C(=N2)C(=NC(=N3)N)[O-]

Isomeric SMILES

C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)[O-])CC(=O)[O-])NCC2=CN=C3C(=N2)C(=NC(=N3)N)[O-]

InChI

InChI=1S/C20H21N7O6/c21-20-26-17-16(19(33)27-20)24-13(9-23-17)8-22-11-3-1-10(2-4-11)18(32)25-12(7-15(30)31)5-6-14(28)29/h1-4,9,12,22H,5-8H2,(H,25,32)(H,28,29)(H,30,31)(H3,21,23,26,27,33)/p-3/t12-/m0/s1