calcium 2-[[4-[(2-azanyl-4-oxidanylidene-7,8-dihydro-1H-pteridin-6-yl)methylamino]phenyl]carbonylamino]pentanedioate dihydrate

Systemtic Name: calcium 2-[[4-[(2-azanyl-4-oxidanylidene-7,8-dihydro-1H-pteridin-6-yl)methylamino]phenyl]carbonylamino]pentanedioate dihydrate Openeye Name: calcium 2-[[4-[(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate dihydrate CAS Name: calcium 2-[[[4-[(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)methylamino]phenyl]-oxomethyl]amino]pentanedioate dihydrate IUPAC Name: calcium 2-[[4-[(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate dihydrate Traditional Name: calcium 2-[[4-[(2-amino-4-keto-7,8-dihydro-1H-pteridin-6-yl)methylamino]benzoyl]amino]glutarate dihydrate Formula: C19H23CaN7O8 MolecularWeight: 517.50602

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=NC2=C(N1)NC(=NC2=O)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)[O-].O.O.[Ca+2]

Isomeric SMILES

C1C(=NC2=C(N1)NC(=NC2=O)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)[O-].O.O.[Ca+2]

InChI

InChI=1S/C19H21N7O6.Ca.2H2O/c20-19-25-15-14(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;;;/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30);;2*1H2/q;+2;;/p-2