calcium 2-[[4-[(2-azanyl-6-carboxy-5-methyl-4-oxidanylidene-7,8-dihydro-1H-pteridin-6-yl)methylamino]phenyl]carbonylamino]pentanoate

Systemtic Name: calcium 2-[[4-[(2-azanyl-6-carboxy-5-methyl-4-oxidanylidene-7,8-dihydro-1H-pteridin-6-yl)methylamino]phenyl]carbonylamino]pentanoate Openeye Name: calcium 2-[[4-[(2-amino-6-carboxy-5-methyl-4-oxo-7,8-dihydro-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoate CAS Name: calcium 2-[[[4-[(2-amino-6-carboxy-5-methyl-4-oxo-7,8-dihydro-1H-pteridin-6-yl)methylamino]phenyl]-oxomethyl]amino]pentanoate IUPAC Name: calcium 2-[[4-[(2-amino-6-carboxy-5-methyl-4-oxo-7,8-dihydro-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoate Traditional Name: calcium 2-[[4-[(2-amino-6-carboxy-4-keto-5-methyl-7,8-dihydro-1H-pteridin-6-yl)methylamino]benzoyl]amino]valerate Formula: C42H52CaN14O12 MolecularWeight: 985.02688

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C(=O)[O-])NC(=O)C1=CC=C(C=C1)NCC2(CNC3=C(N2C)C(=O)N=C(N3)N)C(=O)O.CCCC(C(=O)[O-])NC(=O)C1=CC=C(C=C1)NCC2(CNC3=C(N2C)C(=O)N=C(N3)N)C(=O)O.[Ca+2]

Isomeric SMILES

CCCC(C(=O)[O-])NC(=O)C1=CC=C(C=C1)NCC2(CNC3=C(N2C)C(=O)N=C(N3)N)C(=O)O.CCCC(C(=O)[O-])NC(=O)C1=CC=C(C=C1)NCC2(CNC3=C(N2C)C(=O)N=C(N3)N)C(=O)O.[Ca+2]

InChI

InChI=1S/2C21H27N7O6.Ca/c2*1-3-4-13(18(31)32)25-16(29)11-5-7-12(8-6-11)23-9-21(19(33)34)10-24-15-14(28(21)2)17(30)27-20(22)26-15;/h2*5-8,13,23H,3-4,9-10H2,1-2H3,(H,25,29)(H,31,32)(H,33,34)(H4,22,24,26,27,30);/q;;+2/p-2