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Record Information
Version	2.0
Creation Date	2015-07-03 14:57:58 -0600
Update Date	2015-07-23 12:07:40 -0600
Secondary Accession Numbers	ECMDB23971
Identification
Name:	Pyrimidine nucleoside
Description
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0x9ea67e50> Close
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.
Kingdom	Organic compounds
Super Class	Nucleosides, nucleotides, and analogues
Class	Pyrimidine nucleosides
Sub Class	Not Available
Direct Parent	Pyrimidine nucleosides
Alternative Parents	Glycosylamines Pentoses Pyrimidines and pyrimidine derivatives Tetrahydrofurans Heteroaromatic compounds Secondary alcohols Oxacyclic compounds Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives Organic cations
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 Framework	Aromatic heteromonocyclic compounds
External Descriptors	Not Available
Physical Properties
State:	Not Available
Charge:	1
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 31.6 g/L ALOGPS logP -2.8 ALOGPS logP -6.2 ChemAxon logS -0.9 ALOGPS pKa (Strongest Acidic) 11.72 ChemAxon pKa (Strongest Basic) -3 ChemAxon Physiological Charge 1 ChemAxon Hydrogen Acceptor Count 5 ChemAxon Hydrogen Donor Count 3 ChemAxon Polar Surface Area 86.69 Ų ChemAxon Rotatable Bond Count 2 ChemAxon Refractivity 49.95 m³·mol⁻¹ ChemAxon Polarizability 20.52 ų ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Cytoplasm
Reactions:	Pyrimidine nucleoside + Water <> Ribose + Pyrimidine
SMPDB Pathways:	Pyrimidine metabolism PW000942
KEGG Pathways:	Metabolic pathways eco01100 Purine metabolism ec00230 Pyrimidine metabolism ec00240
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-03di-1090000000-1d2e69ee222007f77bcc View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0w30-9360000000-41d7b8047048ccd3e761 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-000x-9000000000-3063d6d35bb4ea55b16a View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-03di-1290000000-c2ef6fd72d85ccbcbae5 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-001j-6920000000-f1bdf272f15129306d90 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0a5c-9200000000-a1169d5ccad996fadd2f View in MoNA 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID Not Available HMDB ID Not Available Pubchem Compound ID 439920 Kegg ID C03169 ChemSpider ID Not Available Wikipedia ID Pyrimidine BioCyc ID Not Available