Record Information
Version2.0
Creation Date2015-07-03 14:57:58 -0600
Update Date2015-07-23 12:07:40 -0600
Secondary Accession Numbers
  • ECMDB23971
Identification
Name:Pyrimidine nucleoside
Description
Structure
Thumb
Synonyms:
  • N-D-Ribosylpyrimidine
Chemical Formula:C9H13N2O4
Weight:Average: 213.212
Monoisotopic: 213.086983327
InChI Key:UAGYHIZGHDGMCY-FNCVBFRFSA-N
InChI:InChI=1S/C9H13N2O4/c12-4-6-7(13)8(14)9(15-6)11-3-1-2-10-5-11/h1-3,5-9,12-14H,4H2/q+1/t6-,7-,8-,9-/m1/s1
CAS number:Not Available
IUPAC Name:1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1λ⁵-pyrimidin-1-ylium
Traditional IUPAC Name:1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1λ⁵-pyrimidin-1-ylium
SMILES:OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[N+]1=CN=CC=C1
Chemical Taxonomy
Description belongs to the class of organic compounds known as pyrimidine nucleosides. Pyrimidine nucleosides are compounds comprising a pyrimidine base attached to a ribosyl or deoxyribosyl moiety.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPyrimidine nucleosides
Sub ClassNot Available
Direct ParentPyrimidine nucleosides
Alternative Parents
Substituents
  • Pyrimidine nucleoside
  • Glycosyl compound
  • N-glycosyl compound
  • Pentose monosaccharide
  • Monosaccharide
  • Pyrimidine
  • Heteroaromatic compound
  • Tetrahydrofuran
  • Secondary alcohol
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Alcohol
  • Primary alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic cation
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
State:Not Available
Charge:1
Melting point:Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility31.6 g/LALOGPS
logP-2.8ALOGPS
logP-6.2ChemAxon
logS-0.9ALOGPS
pKa (Strongest Acidic)11.72ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.69 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity49.95 m³·mol⁻¹ChemAxon
Polarizability20.52 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations:Cytoplasm
Reactions:
SMPDB Pathways:
Pyrimidine metabolismPW000942 ThumbThumb?image type=greyscaleThumb?image type=simple
KEGG Pathways:
EcoCyc Pathways:Not Available
Concentrations
Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-1090000000-1d2e69ee222007f77bccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0w30-9360000000-41d7b8047048ccd3e761View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000x-9000000000-3063d6d35bb4ea55b16aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1290000000-c2ef6fd72d85ccbcbae5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001j-6920000000-f1bdf272f15129306d90View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5c-9200000000-a1169d5ccad996fadd2fView in MoNA
References
References:Not Available
Synthesis Reference:Not Available
Material Safety Data Sheet (MSDS)Not Available
External Links:
ResourceLink
CHEBI IDNot Available
HMDB IDNot Available
Pubchem Compound ID439920
Kegg IDC03169
ChemSpider IDNot Available
Wikipedia IDPyrimidine
BioCyc IDNot Available