[(2,3-dihydroxy-5-oxopentyl)oxy]phosphonic acid sodium

• ChemBase ID: 134176
• Molecular Formular: C5H11NaO7P
• Molecular Mass: 237.100171
• Monoisotopic Mass: 237.0140086
• SMILES: C(C=O)C(C(COP(=O)(O)O)O)O.[Na]
• Canonical SMILES: O=CCC(C(COP(=O)(O)O)O)O.[Na]
• InChI: InChI=1S/C5H11O7P.Na/c6-2-1-4(7)5(8)3-12-13(9,10)11;/h2,4-5,7-8H,1,3H2,(H2,9,10,11)
• InChIKey: ZRNGXBHWCWMPOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,3-dihydroxy-5-oxopentyl)oxy]phosphonic acid sodium
• IUPAC Traditional name: (2,3-dihydroxy-5-oxopentyl)oxyphosphonic acid sodium
• Synonyms: 2-Deoxyribose 5-phosphate sodium salt

Database IDs

• CAS Number: 102916-66-5
• MDL Number: MFCD00057568
• PubChem SID: 24893725; 162228453
• PubChem CID: 16219232

CALCULATED PROPERTIES

• Acid pKa: 1.4979651
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.7518234
• LogD (pH = 7.4): -5.6396646
• Log P: -2.3464332
• Molar Refractivity: 40.9178 cm^3
• Polarizability: 16.632015 Å^3
• Polar Surface Area: 124.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥95%

DETAILS

Sigma Aldrich - D3126

Application
2-Deoxyribose 5-phosphate is used as a substrate to identify, differentiate and characterize deoxyribose-phosphate aldolase(s). 2-Deoxyribose 5-phosphate is used for the synthesis of 2’-deoxyribonucleoside building blocks for the synthesis of antisense drugs and antiviral nucleosides.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. D3126.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.