calcium 2-azanyl-5-methanoyl-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-methanoyl-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-formyl-4-oxo-7,8-dihydro-1H-pteridine-6-carboxylate CAS Name: calcium 2-amino-5-formyl-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-formyl-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]-5-formyl-4-keto-7,8-dihydro-1H-pteridine-6-carboxylate Formula: C21H23CaN7O7 MolecularWeight: 525.52802

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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=O)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=O)C(=O)N=C(N3)N)C(=O)[O-].[Ca+2]

InChI

InChI=1S/C21H25N7O7.Ca/c1-2-3-13(18(32)33)25-16(30)11-4-6-12(7-5-11)23-8-21(19(34)35)9-24-15-14(28(21)10-29)17(31)27-20(22)26-15;/h4-7,10,13,23H,2-3,8-9H2,1H3,(H,25,30)(H,32,33)(H,34,35)(H4,22,24,26,27,31);/q;+2/p-2