Molecule ID: 135439316

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

Description: The molecule is a tetrahydrofolyl glutamate consisting of a tetrahydrofolyl group linked via an amide bond to a poly(gamma-glutamyl chain) It has a role as a mouse metabolite. It is a conjugate acid of a tetrahydrofolyl-poly(glutamate) macromolecule.

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

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

InChI: InChI=1S/C24H30N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,13-15,26,28H,5-10H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H4,25,27,31,32,37)

Molecular Properties:
- Polar Surface Area: 274.0 Ų
- LogP: -1.4