Molecule ID: 135885109

IUPAC Name: 4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoic acid

Description: The molecule is a pteroic acid derivative arising from formal hydrogenation of the 5,6- and 7,8-double bonds of pteroic acid. It is a conjugate acid of a (6S)-5,6,7,8-tetrahydropteroate.

SMILES: N=c1nc(O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)O)cc1)N2

SELFIES: [N][=C][N][=C][Branch1][C][O][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C][C@H1][Branch2][Ring1][C][C][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][N][Ring2][Ring1][C]

InChI: InChI=1S/C14H16N6O3/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/h1-4,9,16,18H,5-6H2,(H,22,23)(H4,15,17,19,20,21)/t9-/m0/s1

Molecular Properties:
- Polar Surface Area: 141.0 Ų
- LogP: 0.1