Molecule ID: 135398749

IUPAC Name: 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid

Description: The molecule is a pteroic acid. It derives from a 2-aminopteridin-4-ol. It is a conjugate base of a 2-amino-6-{[(4-carboxyphenyl)amino]methyl}-4-hydroxypteridin-1-ium. It is a conjugate acid of a 4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoate. It is a tautomer of a 4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid and a 4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}benzoic acid.

SMILES: N=c1nc(O)c2nc(CNc3ccc(C(=O)O)cc3)cnc2[nH]1

SELFIES: [N][=C][N][=C][Branch1][C][O][C][=N][C][Branch2][Ring1][C][C][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][=C][N][=C][Ring1][P][NH1][Ring2][Ring1][=Branch1]

InChI: InChI=1S/C14H12N6O3/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)

Molecular Properties:
- Polar Surface Area: 143.0 Ų
- LogP: -0.3