magnesium(2+) ion bis([(5aS,8S,9aS)-2-amino-4-oxo-8-[(phosphonatooxy)methyl]-6-sulfanidyl-1H,4H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-7-yl]sulfanide) tungsten

• ChemBase ID: 1565
• Molecular Formular: C20H20MgN10O12P2S4W------
• Molecular Mass: 990.785122
• Monoisotopic Mass: 989.89799609
• SMILES: [Mg+2].[W].Nc1nc(=O)c2c(N[C@H]3O[C@@H](COP(=O)([O-])[O-])C(=C([S-])[C@H]3N2)[S-])[nH]1.Nc1nc(=O)c2c(N[C@H]3O[C@@H](COP(=O)([O-])[O-])C(=C([S-])[C@H]3N2)[S-])[nH]1
• Canonical SMILES: [S-]C1=C([S-])[C@@H]2[C@H](O[C@H]1COP(=O)([O-])[O-])Nc1c(N2)c(=O)nc([nH]1)N.[S-]C1=C([S-])[C@@H]2[C@H](O[C@H]1COP(=O)([O-])[O-])Nc1c(N2)c(=O)nc([nH]1)N.[Mg+2].[W]
• InChI: InChI=1S/2C10H14N5O6PS2.Mg.W/c2*11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;/h2*2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;/q;;+2;/p-8/t2*2-,3+,9-;;/m00../s1
• InChIKey: DMQGNSGNJQBKMK-QPNRVYIWSA-F

NAMES AND DATABASE IDS

Names

• IUPAC name: magnesium(2+) ion bis([(5aS,8S,9aS)-2-amino-4-oxo-8-[(phosphonatooxy)methyl]-6-sulfanidyl-1H,4H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-7-yl]sulfanide) tungsten
• IUPAC Traditional name: magnesium(2+) ion bis([(5aS,8S,9aS)-2-amino-4-oxo-8-[(phosphonatooxy)methyl]-6-sulfanidyl-1H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-7-yl]sulfanide) tungsten
• Synonyms: PTT; tungsten-molybdopterin; W-molybdopterin cofactor; bis(molybdopterin)tungsten cofactor

Database IDs

• PubChem SID: 160965022; 46506611
• PubChem CID: 46936218

CALCULATED PROPERTIES

• Acid pKa: 1.2022032
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -3.6470823
• LogD (pH = 7.4): -6.5514426
• Log P: -3.1409383
• Molar Refractivity: 98.0055 cm^3
• Polarizability: 34.11976 Å^3
• Polar Surface Area: 173.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

DrugBank - DB01794

Drug information: experimental