sodium (2R,3R)-4-(hydrogen phosphonatooxy)-2,3-dihydroxybutanal

• ChemBase ID: 156759
• Molecular Formular: C4H8NaO7P
• Molecular Mass: 222.065651
• Monoisotopic Mass: 221.99053351
• SMILES: C([C@H]([C@H](C=O)O)O)OP(=O)(O)[O-].[Na+]
• Canonical SMILES: O=C[C@@H]([C@@H](COP(=O)(O)[O-])O)O.[Na+]
• InChI: InChI=1S/C4H9O7P.Na/c5-1-3(6)4(7)2-11-12(8,9)10;/h1,3-4,6-7H,2H2,(H2,8,9,10);/q;+1/p-1/t3-,4+;/m0./s1
• InChIKey: KKDBADMPNGAKHM-RFKZQXLXSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2R,3R)-4-(hydrogen phosphonatooxy)-2,3-dihydroxybutanal
• IUPAC Traditional name: sodium (2R,3R)-4-(hydrogen phosphonatooxy)-2,3-dihydroxybutanal
• Synonyms: 4-Phospho-D-erythrose sodium salt; D-Erythrose 4-phosphate sodium salt

Database IDs

• CAS Number: 103302-15-4
• PubChem SID: 162250896
• PubChem CID: 56845737

CALCULATED PROPERTIES

• Acid pKa: 1.4795916
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.8386726
• LogD (pH = 7.4): -5.7401433
• Log P: -2.4312568
• Molar Refractivity: 35.1718 cm^3
• Polarizability: 14.742767 Å^3
• Polar Surface Area: 127.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥60% (enzymatic)
• Impurities: ≤10% water
• Empirical Formula (Hill Notation): C4H8NaO7P