disodium (2S)-2-(hydrogen phosphonatooxy)-3-hydroxypropanoate hydrate

• ChemBase ID: 154029
• Molecular Formular: C3H7Na2O8P
• Molecular Mass: 248.036181
• Monoisotopic Mass: 247.96739238
• SMILES: C([C@@H](C(=O)[O-])OP(=O)(O)[O-])O.O.[Na+].[Na+]
• Canonical SMILES: OC[C@@H](C(=O)[O-])OP(=O)(O)[O-].O.[Na+].[Na+]
• InChI: InChI=1S/C3H7O7P.2Na.H2O/c4-1-2(3(5)6)10-11(7,8)9;;;/h2,4H,1H2,(H,5,6)(H2,7,8,9);;;1H2/q;2*+1;/p-2/t2-;;;/m0.../s1
• InChIKey: VQNAIZNPWBGZNQ-SQGDDOFFSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium (2S)-2-(hydrogen phosphonatooxy)-3-hydroxypropanoate hydrate
• IUPAC Traditional name: disodium (2S)-2-(hydrogen phosphonatooxy)-3-hydroxypropanoate hydrate
• Synonyms: Disodium L-2-phosphoglycerate; L-Glycerate 2-phosphate disodium salt; L-2-Phosphoglyceric acid disodium salt hydrate; L-Glycerate 3-phosphate 二钠盐; L-2-Phosphoglyceric acid 二钠盐

Database IDs

• CAS Number: 23295-92-3(freeacid)
• PubChem SID: 162248168
• PubChem CID: 71311778

CALCULATED PROPERTIES

• Acid pKa: 0.8080624
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -6.1420994
• LogD (pH = 7.4): -8.765702
• Log P: -1.6423055
• Molar Refractivity: 40.9718 cm^3
• Polarizability: 12.718082 Å^3
• Polar Surface Area: 129.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥80% (CE)
• Impurities: ≤0.2% P(i); ≤35% water
• Empirical Formula (Hill Notation): C3H5Na2O7P · xH2O

DETAILS

Sigma Aldrich - 19710

Biochem/physiol Actions
Opposite enantiomer to the standard configuration found in glycolysis/gluconeogenesis.