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Showing Compound N6-Carbamoyl-L-threonyladenosine (FDB021785)

Record Information
Version1.0
Creation date2011-04-06 22:50:29 UTC
Update date2018-05-28 20:05:15 UTC
Primary IDFDB021785
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN6-Carbamoyl-L-threonyladenosine
DescriptionN6-Carbamoyl-L-threonyladenosine, also known as N(6)-(N-threonylcarbonyl)adenosine or T6A, belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. N6-Carbamoyl-L-threonyladenosine is a moderately basic compound (based on its pKa).
CAS Number89019-62-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility6.22 g/LALOGPS
logP-2ALOGPS
logP-1.9ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)3.23ChemAxon
pKa (Strongest Basic)1.25ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area215.67 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity93.99 m³·mol⁻¹ChemAxon
Polarizability38.76 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC15H20N6O8
IUPAC name(2S,3R)-2-(N-{9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}-(C-hydroxycarbonimidoyl)amino)-3-hydroxybutanoic acid
InChI IdentifierInChI=1S/C15H20N6O8/c1-5(23)7(14(26)27)19-15(28)20-11-8-12(17-3-16-11)21(4-18-8)13-10(25)9(24)6(2-22)29-13/h3-7,9-10,13,22-25H,2H2,1H3,(H,26,27)(H2,16,17,19,20,28)/t5-,6-,7+,9-,10-,13-/m1/s1
InChI KeyUNUYMBPXEFMLNW-DWVDDHQFSA-N
Isomeric SMILESC[C@@H](O)[C@H](NC(=O)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(O)=O
Average Molecular Weight412.3547
Monoisotopic Molecular Weight412.134261646
Classification
Description Belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPurine nucleosides
Sub ClassNot Available
Direct ParentPurine nucleosides
Alternative Parents
Substituents
  • Purine nucleoside
  • N-carbamoyl-alpha-amino acid or derivatives
  • N-carbamoyl-alpha-amino acid
  • Glycosyl compound
  • N-glycosyl compound
  • Alpha-amino acid or derivatives
  • Purine
  • Imidazopyrimidine
  • Beta-hydroxy acid
  • Sugar acid
  • N-substituted imidazole
  • Hydroxy acid
  • Pyrimidine
  • Imidolactam
  • Monosaccharide
  • Imidazole
  • Azole
  • Tetrahydrofuran
  • Heteroaromatic compound
  • Urea
  • Secondary alcohol
  • Carbonic acid derivative
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Azacycle
  • Organonitrogen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic nitrogen compound
  • Primary alcohol
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSN6-Carbamoyl-L-threonyladenosine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0avu-9118000000-49a12a2f86e1d5371ad9Spectrum
Predicted GC-MSN6-Carbamoyl-L-threonyladenosine, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-3342469000-fc360a42ccaf5c5c262eSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03ea-0293100000-f8d14ce9bdef45cfafff2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01q9-0790000000-ab979010621ac68e95c42017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0930000000-43326ea68e56d2998aad2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-016r-0696200000-39f10849e6bb3ef02baf2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02di-0392000000-4ba4a83ef270e5bd5e582017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00or-1930000000-9229e3a4dedb406dc7742017-09-01View Spectrum
NMRNot Available
ChemSpider ID141829
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID161466
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41623
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General Reference
  1. Schlimme E, Schneehagen K: Ribonucleosides in human milk. Concentration profiles of these minor constituents as a function of the nursing time. Z Naturforsch C. 1995 Jan-Feb;50(1-2):105-13. Pubmed [Identification]
Content Reference