Molecule ID: 135398580

IUPAC Name: [(5aR,8R,9aR)-2-amino-4-oxo-6-sulfanyl-7-sulfido-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-8-yl]methyl phosphate

Description: The molecule is the trianion of molybdopterin obtained by deprotonation of the phosphate and 7-SH groups; major species at pH 7.3. It is a conjugate base of a molybdopterin.

SMILES: N=c1nc([O-])c2c([nH]1)N[C@@H]1O[C@H](COP(=O)([O-])[O-])C(S)=C(S)[C@@H]1N2

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

InChI: InChI=1S/C10H14N5O6PS2/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16)/p-3/t2-,3+,9-/m1/s1

Molecular Properties:
- Polar Surface Area: 175.0 Ų
- LogP: -3.0