Molecule ID: 136165273

IUPAC Name: (2S)-2-[[(4S)-4-[[(4S)-4-[[4-[(6aR)-3-amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl]benzoyl]amino]-4-carboxylatobutanoyl]amino]-4-carboxylatobutanoyl]amino]pentanedioate

Description: The molecule is an ionic macromolecule consisting of (6R)-5,10-methenyltetrahydrofolate(2-) with an arbitrary number of glutamate residues attached as a polypeptide to the single existent one. It derives from a (6R)-5,10-methenyltetrahydrofolate.

SMILES: N=c1nc(O)c2c([nH]1)NC[C@@H]1C[N+](c3ccc(C(O)=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC(=O)[O-])C(=O)O)C(=O)O)C(=O)[O-])cc3)=CN21

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

InChI: InChI=1S/C30H35N9O12/c31-30-36-24-23(26(45)37-30)39-13-38(12-16(39)11-32-24)15-3-1-14(2-4-15)25(44)35-19(29(50)51)6-9-21(41)33-17(27(46)47)5-8-20(40)34-18(28(48)49)7-10-22(42)43/h1-4,13,16-19H,5-12H2,(H10-,31,32,33,34,35,36,37,40,41,42,43,44,45,46,47,48,49,50,51)/p-3/t16-,17+,18+,19+/m1/s1

Molecular Properties:
- Polar Surface Area: 334.0 Ų
- LogP: -0.6