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

Systemtic Name: 2-[[4-[(2-azanyl-4-oxidanylidene-1H-pteridin-6-yl)methyl-ethanoyl-amino]phenyl]carbonylamino]pentanedioic acid; calcium Openeye Name: 2-[[4-[acetyl-[(2-amino-4-oxo-1H-pteridin-6-yl)methyl]amino]benzoyl]amino]pentanedioic acid; calcium CAS Name: 2-[[[4-[acetyl-[(2-amino-4-oxo-1H-pteridin-6-yl)methyl]amino]phenyl]-oxomethyl]amino]pentanedioic acid; calcium IUPAC Name: 2-[[4-[acetyl-[(2-amino-4-oxo-1H-pteridin-6-yl)methyl]amino]benzoyl]amino]pentanedioic acid; calcium Traditional Name: 2-[[4-[acetyl-[(2-amino-4-keto-1H-pteridin-6-yl)methyl]amino]benzoyl]amino]glutaric acid; calcium Formula: C21H21CaN7O7 MolecularWeight: 523.51214

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)N(CC1=CN=C2C(=N1)C(=O)N=C(N2)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O.[Ca]

Isomeric SMILES

CC(=O)N(CC1=CN=C2C(=N1)C(=O)N=C(N2)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O.[Ca]

InChI

InChI=1S/C21H21N7O7.Ca/c1-10(29)28(9-12-8-23-17-16(24-12)19(33)27-21(22)26-17)13-4-2-11(3-5-13)18(32)25-14(20(34)35)6-7-15(30)31;/h2-5,8,14H,6-7,9H2,1H3,(H,25,32)(H,30,31)(H,34,35)(H3,22,23,26,27,33);