5-Taurinomethyl-2-thiouridine (CHEM040367)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 20:34:49 UTC
Update Date2016-11-09 01:22:14 UTC
Accession NumberCHEM040367
Identification
Common Name5-Taurinomethyl-2-thiouridine
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-[[(1,2,3,4-tetrahydro-4-oxo-1-b-D-Ribofuranosyl-2-thioxo-5-pyrimidinyl)methyl]amino]-ethanesulfonic acidHMDB
2-[[(1,2,3,4-tetrahydro-4-oxo-1-beta-delta-Ribofuranosyl-2-thioxo-5-pyrimidinyl)methyl]amino]-ethanesulfonic acidHMDB
Taum(5)S(2)uMeSH, HMDB
2-[({1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-2-sulfanylidene-1,2-dihydropyrimidin-5-yl}methyl)amino]ethane-1-sulfonateGenerator, HMDB
2-[({1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-2-sulphanylidene-1,2-dihydropyrimidin-5-yl}methyl)amino]ethane-1-sulphonateGenerator, HMDB
2-[({1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-2-sulphanylidene-1,2-dihydropyrimidin-5-yl}methyl)amino]ethane-1-sulphonic acidGenerator, HMDB
5-Taurinomethyl-2-thiouridineMeSH
Chemical FormulaC12H19N3O8S2
Average Molecular Mass397.425 g/mol
Monoisotopic Mass397.061 g/mol
CAS Registry Number497258-54-5
IUPAC Name2-[({1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl}methyl)amino]ethane-1-sulfonic acid
Traditional Name2-[({1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidene-3H-pyrimidin-5-yl}methyl)amino]ethanesulfonic acid
SMILESOC[C@H]1O[C@H](C(O)C1O)N1C=C(CNCCS(O)(=O)=O)C(=O)NC1=S
InChI IdentifierInChI=1S/C12H19N3O8S2/c16-5-7-8(17)9(18)11(23-7)15-4-6(10(19)14-12(15)24)3-13-1-2-25(20,21)22/h4,7-9,11,13,16-18H,1-3,5H2,(H,14,19,24)(H,20,21,22)/t7-,8?,9?,11-/m1/s1
InChI KeyXMIFBEZRFMTGRL-NHSUTOTLSA-N
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
  • 2-thiopyrimidine
  • Pyrimidone
  • Thiopyrimidine
  • Pyrimidinethione
  • Aralkylamine
  • Hydropyrimidine
  • Pyrimidine
  • Monosaccharide
  • Vinylogous amide
  • Alkanesulfonic acid
  • Tetrahydrofuran
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Heteroaromatic compound
  • Thiourea
  • Secondary alcohol
  • Lactam
  • Secondary aliphatic amine
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Primary alcohol
  • Alcohol
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility4.83 g/LALOGPS
logP-1.9ALOGPS
logP-4.3ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)-1.5ChemAxon
pKa (Strongest Basic)8.53ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area168.66 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity87.81 m³·mol⁻¹ChemAxon
Polarizability36.03 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0kg9-9227000000-ef21adc5052df2fe61acSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-00m0-4331090000-2c4b9fd1f8372d69802eSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-066s-0292000000-508ffa87ef89281a1348Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0674-1790000000-c7c4c0cbbd87c919b105Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0arr-1930000000-fce07f67247066c5f306Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-4229000000-5288406f3f4f92d70c4aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bu0-9372000000-d078073a104e0d529ce6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9230000000-da6a44ab545041e3971fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00l2-0098000000-8edda8fc8b5f7ec8a237Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001j-0229000000-44b08663df476a98644dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fdo-2922000000-da2ba11f07ea77d26f66Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002b-0009000000-d7511aec93d7fe0026baSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-1921000000-9a712d7cd319b440aef9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9310000000-128fdde8d1895bec1633Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0011610
FooDB IDFDB028317
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35032076
ChEBI IDNot Available
PubChem Compound ID53481004
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Umeda N, Suzuki T, Yukawa M, Ohya Y, Shindo H, Watanabe K, Suzuki T: Mitochondria-specific RNA-modifying enzymes responsible for the biosynthesis of the wobble base in mitochondrial tRNAs. Implications for the molecular pathogenesis of human mitochondrial diseases. J Biol Chem. 2005 Jan 14;280(2):1613-24. Epub 2004 Oct 26.