calcium 2-azanyl-5-methyl-6-[[[4-[(1-oxidanidyl-1-oxidanylidene-pentan-2-yl)carbamoyl]phenyl]amino]methyl]-4-oxidanylidene-7,8-dihydro-1H-pteridine-6-carboxylate

Systemtic Name: calcium 2-azanyl-5-methyl-6-[[[4-[(1-oxidanidyl-1-oxidanylidene-pentan-2-yl)carbamoyl]phenyl]amino]methyl]-4-oxidanylidene-7,8-dihydro-1H-pteridine-6-carboxylate Openeye Name: calcium 2-amino-6-[[4-(1-carboxylatobutylcarbamoyl)anilino]methyl]-5-methyl-4-oxo-7,8-dihydro-1H-pteridine-6-carboxylate CAS Name: calcium 2-amino-5-methyl-6-[[4-[[(1-oxido-1-oxopentan-2-yl)amino]-oxomethyl]anilino]methyl]-4-oxo-7,8-dihydro-1H-pteridine-6-carboxylate IUPAC Name: calcium 2-amino-5-methyl-6-[[4-[(1-oxido-1-oxopentan-2-yl)carbamoyl]anilino]methyl]-4-oxo-7,8-dihydro-1H-pteridine-6-carboxylate Traditional Name: calcium 2-amino-6-[[4-(1-carboxylatobutylcarbamoyl)anilino]methyl]-4-keto-5-methyl-7,8-dihydro-1H-pteridine-6-carboxylate Formula: C21H25CaN7O6 MolecularWeight: 511.5445

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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-].[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-].[Ca+2]

InChI

InChI=1S/C21H27N7O6.Ca/c1-3-4-13(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;/h5-8,13,23H,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