(2S)-2-[[4-(3-azanyl-1-oxidanylidene-5,6,6a,7,8,10-hexahydro-4H-pyrimido[1,6-f]pteridin-9-yl)phenyl]carbonylamino]pentanedioic acid; methanoic acid

Systemtic Name: (2S)-2-[[4-(3-azanyl-1-oxidanylidene-5,6,6a,7,8,10-hexahydro-4H-pyrimido[1,6-f]pteridin-9-yl)phenyl]carbonylamino]pentanedioic acid; methanoic acid Openeye Name: (2S)-2-[[4-(3-amino-1-oxo-5,6,6a,7,8,10-hexahydro-4H-pyrimido[1,6-f]pteridin-9-yl)benzoyl]amino]pentanedioic acid; formic acid CAS Name: (2S)-2-[[[4-(3-amino-1-oxo-5,6,6a,7,8,10-hexahydro-4H-pyrimido[1,6-f]pteridin-9-yl)phenyl]-oxomethyl]amino]pentanedioic acid; formic acid IUPAC Name: (2S)-2-[[4-(3-amino-1-oxo-5,6,6a,7,8,10-hexahydro-4H-pyrimido[1,6-f]pteridin-9-yl)benzoyl]amino]pentanedioic acid; formic acid Traditional Name: (2S)-2-[[4-(3-amino-1-keto-5,6,6a,7,8,10-hexahydro-4H-pyrimido[1,6-f]pteridin-9-yl)benzoyl]amino]glutaric acid; formic acid Formula: C22H27N7O8 MolecularWeight: 517.49188

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CN2C1CNC3=C2C(=O)N=C(N3)N)C4=CC=C(C=C4)C(=O)NC(CCC(=O)O)C(=O)O.C(=O)O

Isomeric SMILES

C1CN(CN2C1CNC3=C2C(=O)N=C(N3)N)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)O)C(=O)O.C(=O)O

InChI

InChI=1S/C21H25N7O6.CH2O2/c22-21-25-17-16(19(32)26-21)28-10-27(8-7-13(28)9-23-17)12-3-1-11(2-4-12)18(31)24-14(20(33)34)5-6-15(29)30;2-1-3/h1-4,13-14H,5-10H2,(H,24,31)(H,29,30)(H,33,34)(H4,22,23,25,26,32);1H,(H,2,3)/t13?,14-;/m0./s1