2-[[4-[(2-azanyl-4-oxidanylidene-1H-pteridin-6-yl)methylamino]phenyl]carbonylamino]pentanedioate; iron(3+)

Systemtic Name: 2-[[4-[(2-azanyl-4-oxidanylidene-1H-pteridin-6-yl)methylamino]phenyl]carbonylamino]pentanedioate; iron(3+) Openeye Name: diferric 2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate CAS Name: 2-[[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]phenyl]-oxomethyl]amino]pentanedioate; iron(3+) IUPAC Name: 2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate; iron(3+) Traditional Name: diferric 2-[[4-[(2-amino-4-keto-1H-pteridin-6-yl)methylamino]benzoyl]amino]glutarate Formula: C57H51Fe2N21O18 MolecularWeight: 1429.83474

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)NC(CCC(=O)[O-])C(=O)[O-])NCC2=CN=C3C(=N2)C(=O)N=C(N3)N.C1=CC(=CC=C1C(=O)NC(CCC(=O)[O-])C(=O)[O-])NCC2=CN=C3C(=N2)C(=O)N=C(N3)N.C1=CC(=CC=C1C(=O)NC(CCC(=O)[O-])C(=O)[O-])NCC2=CN=C3C(=N2)C(=O)N=C(N3)N.[Fe+3].[Fe+3]

Isomeric SMILES

C1=CC(=CC=C1C(=O)NC(CCC(=O)[O-])C(=O)[O-])NCC2=CN=C3C(=N2)C(=O)N=C(N3)N.C1=CC(=CC=C1C(=O)NC(CCC(=O)[O-])C(=O)[O-])NCC2=CN=C3C(=N2)C(=O)N=C(N3)N.C1=CC(=CC=C1C(=O)NC(CCC(=O)[O-])C(=O)[O-])NCC2=CN=C3C(=N2)C(=O)N=C(N3)N.[Fe+3].[Fe+3]

InChI

InChI=1S/3C19H19N7O6.2Fe/c3*20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28;;/h3*1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30);;/q;;;2*+3/p-6