tungsten-molybdopterin|PTT|bis(molybdopterin)tungsten cofactor|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...

General Information

Structure

Molecular Formula

C₂₀H₂₀MgN₁₀O₁₂P₂S₄W------

Molecular Mass

990.785122

Exact Mass

989.89799609

Charge

-6

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

Canonic 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]

Isomeric 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

Calculated Properties

JChem

Acid pKa

1.2022032

H Acceptors

H Donor

LogD (pH = 5.5)

-3.6470823

LogD (pH = 7.4)

-6.5514426

Log P

-3.1409383

Molar Refractivity

98.0055

Polarizability

34.11976

Polar Surface Area

173.19

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

PTTtungsten-molybdopterinW-molybdopterin cofactorbis(molybdopterin)tungsten cofactor

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

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

Names and Identifiers

Registration numbers

PubChem SID

16096502246506611

PubChem CID

46936218

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available