trisodium 2-(phosphonatooxy)prop-2-enoate hydrate

• ChemBase ID: 103474
• Molecular Formular: C3H4Na3O7P
• Molecular Mass: 252.002731
• Monoisotopic Mass: 251.93877194
• SMILES: O.[Na+].[Na+].[Na+].[O-]C(=O)C(=C)OP(=O)([O-])[O-]
• Canonical SMILES: [O-]C(=O)C(=C)OP(=O)([O-])[O-].O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C3H5O6P.3Na.H2O/c1-2(3(4)5)9-10(6,7)8;;;;/h1H2,(H,4,5)(H2,6,7,8);;;;1H2/q;3*+1;/p-3
• InChIKey: ZJMGBDLVQYCSHS-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 2-(phosphonatooxy)prop-2-enoate hydrate
• IUPAC Traditional name: tripotassium hydrate phosphonatoenolpyruvate
• Synonyms: 2-(Phosphonooxy)-2-Propenoic Acid, Trisodium Salt; Na3.PEP; Trisodium Phosphenol pyruvate; PEP; PHOSPHOENOLPYRUVIC ACID

Database IDs

• CAS Number: 5541-93-5
• EC Number: 226-906-8
• PubChem SID: 162090701
• PubChem CID: 18979785

CALCULATED PROPERTIES

• Acid pKa: 0.7594135
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -5.068693
• LogD (pH = 7.4): -7.721958
• Log P: -0.63957554
• Molar Refractivity: 38.7254 cm^3
• Polarizability: 11.58429 Å^3
• Polar Surface Area: 112.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 220°C
• Boiling Point: Decomposes
• Vapor Pressure: < 1 mm Hg at 20°C

Safety Information

• Storage Condition: -20°C

DETAILS

MP Biomedicals - 02151872

Trisodium Salt
Crystalline
Hydrate
PEP is the primary driving force in many kinase reactions. When coupled with pyruvate kinase, it completes an ATP-regenerating system.