4-[(2-azanyl-4-oxidanylidene-1H-pteridin-6-yl)methylamino]benzoic acid hydrate

Systemtic Name: 4-[(2-azanyl-4-oxidanylidene-1H-pteridin-6-yl)methylamino]benzoic acid hydrate Openeye Name: 4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoic acid hydrate CAS Name: 4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoic acid hydrate IUPAC Name: 4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoic acid hydrate Traditional Name: 4-[(2-amino-4-keto-1H-pteridin-6-yl)methylamino]benzoic acid hydrate Formula: C14H14N6O4 MolecularWeight: 330.29876

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N.O

Isomeric SMILES

C1=CC(=CC=C1C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N.O

InChI

InChI=1S/C14H12N6O3.H2O/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23;/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21);1H2