Molecule ID: 135911937

IUPAC Name: (2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-[(7S)-2-amino-7-methyl-4-oxo-7,8-dihydro-3H-pteridin-6-yl]ethyl]amino]phenyl]-2,3,4-trihydroxypentoxy]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxypentanedioate

Description: The molecule is a carboxylic acid trianion resulting from the deprotonation of the phosphate group and both carboxy groups of 7,8-dihydromethanopterin. The major species at pH 7.3. It is a carboxylic acid trianion and an organophosphate oxoanion. It is a conjugate base of a 7,8-dihydromethanopterin.

SMILES: C[C@@H]1Nc2[nH]c(=N)nc([O-])c2N=C1[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)(O)O[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](O)[C@H]2O)cc1

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

InChI: InChI=1S/C30H43N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,23-25,29,32,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44)/p-3/t12-,13+,16+,17-,18+,19-,23+,24-,25-,29+/m1/s1

Molecular Properties:
- Polar Surface Area: 362.0 Ų
- LogP: -2.5