(2R,3R)-2,3-dihydroxy-4-(phosphonatooxy)butanal

• ChemBase ID: 127296
• Molecular Formular: C4H7O7P--
• Molecular Mass: 198.067941
• Monoisotopic Mass: 197.99293919
• SMILES: [O-]P(=O)([O-])OC[C@@H](O)[C@@H](O)C=O
• Canonical SMILES: O=C[C@@H]([C@@H](COP(=O)([O-])[O-])O)O
• InChI: InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/p-2/t3-,4+/m0/s1
• InChIKey: NGHMDNPXVRFFGS-IUYQGCFVSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2,3-dihydroxy-4-(phosphonatooxy)butanal
• IUPAC Traditional name: erythrose-4-phosphate
• Synonyms: E4P; Erythrose 4-phosphate

Database IDs

• CAS Number: 585-18-2
• PubChem SID: 162221617
• PubChem CID: 5459862
• CHEBI ID: 16897
• Chemspider ID: 4573609
• MeSH Name: erythrose+4-phosphate
• Wikipedia Title: Erythrose_4-phosphate

CALCULATED PROPERTIES

• Acid pKa: 1.4795916
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.8386726
• LogD (pH = 7.4): -5.7401433
• Log P: -2.4312568
• Molar Refractivity: 34.0501 cm^3
• Polarizability: 14.622592 Å^3
• Polar Surface Area: 129.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true