Molecule ID: 135612787

IUPAC Name: (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,8-dihydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid

Description: The molecule is a member of the class of dihydrofolic acids that is dihydrofolic acid carrying a methyl substituent at position 5. It has a role as a mouse metabolite, a rat metabolite and a human xenobiotic metabolite.

SMILES: CN1C(CNc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)=CNc2[nH]c(=N)nc(O)c21

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

InChI: InChI=1S/C20H23N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,9,13,22H,6-8H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t13-/m0/s1

Molecular Properties:
- Polar Surface Area: 199.0 Ų
- LogP: -0.8