Molecule ID: 135398588

IUPAC Name: (2S)-2-[[(2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-[(6S,7S)-2-amino-5,7-dimethyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]ethyl]amino]phenyl]-2,3,4-trihydroxypentoxy]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-carboxylatobutanoyl]amino]pentanedioate

Description: The molecule is a tricarboxylic acid anion obtained by deprotonation of the carboxy and phosphate groups of 5-methyltetrahydrosarcinapterin; major species at pH 7.3. It is a tricarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 5-methyltetrahydrosarcinapterin.

SMILES: C[C@@H]1Nc2[nH]c(=N)nc([O-])c2N(C)[C@H]1[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-])=N[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][Branch1][C][C][C@H1][Ring1][=N][C@@H1][Branch1][C][C][N][C][=C][C][=C][Branch2][=Branch1][#Branch1][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C@H1][O][C@H1][Branch2][Ring2][=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-1][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=C][O][C][=C][Ring2][Ring2][=C]

InChI: InChI=1S/C36H54N7O19P/c1-15(26-16(2)39-31-27(43(26)3)33(54)42-36(37)41-31)38-18-6-4-17(5-7-18)12-20(44)28(50)21(45)13-59-35-30(52)29(51)23(61-35)14-60-63(57,58)62-22(9-11-25(48)49)32(53)40-19(34(55)56)8-10-24(46)47/h4-7,15-16,19-23,26,28-30,35,38,44-45,50-52H,8-14H2,1-3H3,(H,40,53)(H,46,47)(H,48,49)(H,55,56)(H,57,58)(H4,37,39,41,42,54)/p-4/t15-,16+,19+,20+,21-,22+,23-,26+,28+,29-,30-,35+/m1/s1

Molecular Properties:
- Polar Surface Area: 423.0 Ų
- LogP: -2.2