5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate (PAMDB110148)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB110148
Identification
Name: 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate
Description:Trianion of 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 1-(5-phosphoribosyl)-4-carboxy-5-aminoimidazole
  • 5'-P-ribosyl-4-carboxy-5-aminoimidazole
  • 5'-phosphoribosyl-4-carboxy-5-aminoimidazole
  • 5-phosphoribosyl-4-carboxy-5-aminoimidazole
  • 1-(5'-phosphoribosyl)-5-amino-4-imidazole carboxylate
  • 1-(5'-phosphoribosyl)-4-carboxy-5-aminoimidazole
  • CAIR
  • 4-carboxyaminoimidazole ribonucleotide
  • phosphoribosyl-carboxy-aminoimidazole
Chemical Formula: C9H11N3O9P
Average Molecular Weight: 336.17
Monoisotopic Molecular Weight: 339.0467655739
InChI Key: XFVULMDJZXYMSG-ZIYNGMLESA-K
InChI: InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/p-3/t3-,5-,6-,8-/m1/s1
CAS number: Not Available
IUPAC Name:5-amino-1-(5-O-phosphonato-β-D-ribofuranosyl)-1H-imidazole-4-carboxylate
Traditional IUPAC Name: 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazole-4-carboxylic acid
SMILES:C(OP([O-])([O-])=O)C2(C(O)C(O)C(N1(C=NC(C([O-])=O)=C(N)1))O2)
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of chemical entities known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.
Kingdom Chemical entities
Super ClassOrganic compounds
Class Organic oxygen compounds
Sub ClassOrganooxygen compounds
Direct Parent Pentose phosphates
Alternative Parents
Substituents
  • Pentose phosphate
  • Pentose-5-phosphate
  • Imidazole ribonucleoside
  • Glycosyl compound
  • N-glycosyl compound
  • Monosaccharide phosphate
  • Imidazole-4-carbonyl group
  • Monoalkyl phosphate
  • Aminoimidazole
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Alkyl phosphate
  • Phosphoric acid ester
  • Primary aromatic amine
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Oxolane
  • Vinylogous amide
  • Secondary alcohol
  • Amino acid or derivatives
  • 1,2-diol
  • Amino acid
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Primary amine
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organic oxide
  • Amine
  • Hydrocarbon derivative
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular Framework Aromatic heteromonocyclic compounds
External Descriptors
Physical Properties
State: Solid
Charge:-3
Melting point: Not Available
Experimental Properties:
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.81 mg/mLALOGPS
logP-2ALOGPS
logP-3.8ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)1.17ChemAxon
pKa (Strongest Basic)7.11ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area197.59 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity67.32 m3·mol-1ChemAxon
Polarizability28.52 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0914000000-87d6bac417ced888900fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01t9-1900000000-e298883e772e11c253f0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-8900000000-82583bffa17f1262d918View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004r-8928000000-d296c2812c7b06149794View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9400000000-76793052d8d2699d70ddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-a8b367167e97f6df3690View in MoNA
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
ChEBI58564
HMDBHMDB06273
IAF126044477
KEGGC04751
MetaboLightsMTBLC58564
PubChem24916886