Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120592
Identification
Name: 2'-deoxyribose
Description:A deoxypentose that is D-ribose in which the hydroxy group at position C-2 is replaced by hydrogen.
Structure
Thumb
Synonyms:
  • 2-Deoxy-D-erythro-pentose
  • 2-Deoxy-D-ribose
  • 2-deoxy-D-ribose
  • D-dRib
  • Deoxyribose
  • Thyminose
Chemical Formula: C5H10O4
Average Molecular Weight: 134.132
Monoisotopic Molecular Weight: 134.0579
InChI Key: ASJSAQIRZKANQN-UHFFFAOYSA-N
InChI:InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2
CAS number: 533-67-5
IUPAC Name:2-deoxy-D-erythro-pentose
Traditional IUPAC Name: 2-deoxyribose
SMILES:C(O)C(O)C(O)CC=O
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of chemical entities known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms.
Kingdom Chemical entities
Super ClassOrganic compounds
Class Organic oxygen compounds
Sub ClassOrganooxygen compounds
Direct Parent Pentoses
Alternative Parents
Substituents
  • Pentose monosaccharide
  • Oxolane
  • Secondary alcohol
  • Hemiacetal
  • Oxacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular Framework Aliphatic heteromonocyclic compounds
External Descriptors Not Available
Physical Properties
State: Solid
Charge:0
Melting point: 91 °C
Experimental Properties:
PropertyValueReference
Melting Point91 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility1050.0 mg/mLALOGPS
logP-2.1ALOGPS
logP-1.4ChemAxon
logS0.89ALOGPS
pKa (Strongest Acidic)12.36ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.92 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity28.45 m3·mol-1ChemAxon
Polarizability12.67 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
    Spectra
    Spectra:
    Spectrum TypeDescriptionSplash Key
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-1900000000-90110d36692d2fa02034View in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014r-5900000000-a2fc5c56decd9a9dd270View in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-059b-9000000000-af78f6c0618e210b1719View in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-2900000000-3fa7ba0b3105a4089704View in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-067r-9500000000-3672c628038bf5b3bdc5View in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-a63ae9417695ec37c8acView in MoNA
    References
    References:
    • Roux A, Xu Y, Heilier JF, Olivier MF, Ezan E, Tabet JC, Junot C (2012)Annotation of the human adult urinary metabolome and metabolite identification using ultra high performance liquid chromatography coupled to a linear quadrupole ion trap-Orbitrap mass spectrometer. Analytical chemistry 84, Pubmed: 22770225
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Download (PDF)
    External Links:
    ResourceLink
    METABOLIGHTSMTBLC28816
    HMDBHMDB03224
    CHEBI28816
    CHEMSPIDER10330
    PUBCHEM10786
    LIGAND-CPDC01801
    CAS533-67-5