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Showing Compound Phosphoribulosylformimino-AICAR-phosphate (FDB028910)

Record Information
Version1.0
Creation date2011-09-21 01:47:09 UTC
Update date2017-04-03 05:02:18 UTC
Primary IDFDB028910
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePhosphoribulosylformimino-AICAR-phosphate
DescriptionPhosphoribulosylformimino-AICAR-P, also known as prfar, belongs to the class of organic compounds known as 1-ribosyl-imidazolecarboxamides. These are organic compounds containing the imidazole ring linked to a ribose ring through a 1-2 bond. Phosphoribulosylformimino-AICAR-P is a very strong basic compound (based on its pKa). Phosphoribulosylformimino-AICAR-P exists in all living species, ranging from bacteria to humans.
CAS Number147-85-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Phosphoribulosyl-formimino-aicar-pHMDB
Phosphoribulosylformiminoaicar-phosphateHMDB
PrfarHMDB
Oribulosyl-formimino-AICAR-PHMDB
Oribulosylformiminoaicar-ateHMDB
Phosphoribulosyl-formimino-AICAR-Phmdb
Phosphoribulosylformimino-AICAR-Phmdb
Predicted Properties
PropertyValueSource
Water Solubility5.21 g/LALOGPS
logP-2ALOGPS
logP-5.7ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)1.3ChemAxon
pKa (Strongest Basic)7.35ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area326.04 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity116.21 m³·mol⁻¹ChemAxon
Polarizability48.23 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H25N5O15P2
IUPAC name{[(2R,3R)-5-[(E)-N'-{4-carbamoyl-1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1H-imidazol-5-yl}methenimidamido]-2,3-dihydroxy-4-oxopentyl]oxy}phosphonic acid
InChI IdentifierInChI=1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/t7-,8+,10+,11+,12+,15+/m1/s1
InChI KeyBLKFNHOCHNCLII-IIZOACFYSA-N
Isomeric SMILESO[C@H](COP(=O)(O)O)[C@@H](O)C(=O)CN\C=N\C1=C(C(=O)N)N=CN1[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]1O
Average Molecular Weight577.331
Monoisotopic Molecular Weight577.082238179
Classification
Description Belongs to the class of organic compounds known as 1-ribosyl-imidazolecarboxamides. These are organic compounds containing the imidazole ring linked to a ribose ring through a 1-2 bond.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassImidazole ribonucleosides and ribonucleotides
Sub Class1-ribosyl-imidazolecarboxamides
Direct Parent1-ribosyl-imidazolecarboxamides
Alternative Parents
Substituents
  • 1-ribosyl-imidazolecarboxamide
  • Pentose-5-phosphate
  • Pentose phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • Pentose monosaccharide
  • Monosaccharide phosphate
  • 2-heteroaryl carboxamide
  • Monoalkyl phosphate
  • Imidazole-4-carbonyl group
  • Organic phosphoric acid derivative
  • Alkyl phosphate
  • Beta-hydroxy ketone
  • Acyloin
  • Phosphoric acid ester
  • N-substituted imidazole
  • Monosaccharide
  • Alpha-hydroxy ketone
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Vinylogous amide
  • Tetrahydrofuran
  • Secondary alcohol
  • Primary carboxylic acid amide
  • Carboxamide group
  • Ketone
  • Oxacycle
  • Organoheterocyclic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Azacycle
  • Organic 1,3-dipolar compound
  • Amidine
  • Carboxylic acid derivative
  • Formamidine
  • Carboxylic acid amidine
  • Organooxygen compound
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Alcohol
  • Organic nitrogen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSPhosphoribulosylformimino-AICAR-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-052b-8903320000-c6b662cea35d9d9398bbSpectrum
Predicted GC-MSPhosphoribulosylformimino-AICAR-phosphate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001m-9802376000-4e0678746bfb4b789df7Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0129250000-34da0f09334273bb57332015-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014j-1749000000-35b2fd0c7ba2bf365cc02015-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-1953000000-905c7e021fac249fd0642015-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01t9-9677450000-0060eff9af26267296182015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9211000000-6721677e2439e38c54662015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-b9e22a6bd0b38386b60d2015-09-15View Spectrum
NMRNot Available
ChemSpider ID30776607
ChEMBL IDNot Available
KEGG Compound IDC04916
Pubchem Compound ID53481398
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB12278
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
FoodReference
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 ReferenceNot Available
Content Reference