Molecule ID: 135957091

IUPAC Name: [(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfido-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-8-yl]methyl phosphate;(2R)-2-amino-3-hydroxy-3-oxopropane-1-thiolate;dioxomolybdenum

Description: The molecule is moCo in eukaryotic sulfite oxidase. It is a molybdopterin cofactor and a Mo-molybdopterin cofactor. It derives from a sulfurated eukaryotic molybdenum cofactor(2-).

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

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-1][=C][Branch1][C][S-1][C@@H1][Ring1][=C][N][Ring2][Ring1][Ring1].[N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][O].[Mo].[OH0].[OH0]

InChI: InChI=1S/C10H14N5O6PS2.C3H7NO2S.Mo.2O/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;4-2(1-7)3(5)6;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);2,7H,1,4H2,(H,5,6);;;/p-5/t2-,3+,9-;2-;;;/m10.../s1

Molecular Properties:
- Polar Surface Area: 274.0 Ų
- LogP: nan