Molecule ID: 135957086

IUPAC Name: (2S)-2-[[4-[[(6S)-2-amino-5-methanimidoyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate

Description: The molecule is dianion of 5-formimidoyltetrahydrofolic acid arising from deprotonation of both carboxylic acid functions. It has a role as a human metabolite. It is a conjugate base of a 5-formimidoyltetrahydrofolic acid.

SMILES: N=CN1c2c([O-])nc(=N)[nH]c2NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1

SELFIES: [N][=C][N][C][C][Branch1][C][O-1][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][N][C][C@@H1][Ring1][N][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C]

InChI: InChI=1S/C20H24N8O6/c21-9-28-12(8-24-16-15(28)18(32)27-20(22)26-16)7-23-11-3-1-10(2-4-11)17(31)25-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,21,23H,5-8H2,(H,25,31)(H,29,30)(H,33,34)(H4,22,24,26,27,32)/p-2/t12-,13-/m0/s1

Molecular Properties:
- Polar Surface Area: 228.0 Ų
- LogP: 0.1