Molecule ID: 136033744

IUPAC Name: (5aR,8R,9aR)-2-amino-4-oxo-8-(phosphonooxymethyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate;dioxomolybdenum(2+)

Description: The molecule is an Mo-molybdopterin cofactor in which the coordinated molybdenum species is MoO2. It is a conjugate acid of a MoO2-molybdopterin 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.[Mo+2].[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][C][Branch1][C][S][=C][Branch1][C][S][C@@H1][Ring1][=C][N][Ring2][Ring1][Ring1].[Mo+2].[OH0].[OH0]

InChI: InChI=1S/C10H14N5O6PS2.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;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;;/q;+2;;/p-2/t2-,3+,9-;;;/m1.../s1

Molecular Properties:
- Polar Surface Area: 204.0 Ų
- LogP: nan