trisodium (2R)-3-hydroxy-2-(phosphonatooxy)propanoate

• ChemBase ID: 176687
• Molecular Formular: C3H4Na3O7P
• Molecular Mass: 252.002731
• Monoisotopic Mass: 251.93877194
• SMILES: [C@@H](OP(=O)([O-])[O-])(CO)C(=O)[O-].[Na+].[Na+].[Na+]
• Canonical SMILES: OC[C@H](C(=O)[O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C3H7O7P.3Na/c4-1-2(3(5)6)10-11(7,8)9;;;/h2,4H,1H2,(H,5,6)(H2,7,8,9);;;/q;3*+1/p-3/t2-;;;/m1.../s1
• InChIKey: MFNPEWUYSSUSOD-QYUNTSNKSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium (2R)-3-hydroxy-2-(phosphonatooxy)propanoate
• IUPAC Traditional name: trisodium 2-phospho-D-glycerate
• Synonyms: (R)-3-Hydroxy-2-(phosphonooxy)propanoic Acid Trisodium Salt; D-(+)-2-Phosphoglyceric Acid Sodium Hydrate

Database IDs

• CAS Number: 70195-25-4
• PubChem SID: 164232597
• PubChem CID: 57369826

CALCULATED PROPERTIES

• Acid pKa: 0.8080624
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -6.1420994
• LogD (pH = 7.4): -8.765702
• Log P: -1.6423055
• Molar Refractivity: 39.8501 cm^3
• Polarizability: 12.597376 Å^3
• Polar Surface Area: 132.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: 127-131°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere