5-formamido-1-(5-phospho-D-ribosyl)-imidazole-4-carboxamide (PAMDB110464)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB110464
Identification
Name: 5-formamido-1-(5-phospho-D-ribosyl)-imidazole-4-carboxamide
Description:Dianion of 5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide
  • 5'-p-ribosyl-5-formamido-4-imidazolecarboxamide
  • 5'-phosphoribosyl-5-formamido-4-imidazole carboxamide
  • 5'-p-ribosyl-5-formamido-4-imidazole carboxamide
  • 5-phosphoribosyl-5-formamido-4-imid-carboxamide
  • 5'-phosphoribosyl-formamido-carboxamide
  • FAICAR
  • 5-formylamidoimidazole-4-carboxamide ribonucleotide
Chemical Formula: C10H13N4O9P
Average Molecular Weight: 364.21
Monoisotopic Molecular Weight: 366.0576646112
InChI Key: ABCOOORLYAOBOZ-KQYNXXCUSA-L
InChI: InChI=1S/C10H15N4O9P/c11-8(18)5-9(13-3-15)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1H2,(H2,11,18)(H,13,15)(H2,19,20,21)/p-2/t4-,6-,7-,10-/m1/s1
CAS number: Not Available
IUPAC Name:1-(4-carbamoyl-5-formamido-1H-imidazol-1-yl)-1-deoxy-D-ribofuranose 5-phosphate
Traditional IUPAC Name: [(2R,3S,4R,5R)-5-(4-carbamoyl-5-formamidoimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid
SMILES:C(OP([O-])(=O)[O-])C2(C(O)C(O)C(N1(C=NC(C(=O)N)=C(NC=O)1))O2)
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of chemical entities known as 1-ribosyl-imidazolecarboxamides. These are organic compounds containing the imidazole ring linked to a ribose ring through a 1-2 bond.
Kingdom Chemical entities
Super ClassOrganic compounds
Class Nucleosides, nucleotides, and analogues
Sub ClassImidazole ribonucleosides and ribonucleotides
Direct Parent 1-ribosyl-imidazolecarboxamides
Alternative Parents
Substituents
  • 1-ribosyl-imidazolecarboxamide
  • Pentose phosphate
  • Pentose-5-phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • Monosaccharide phosphate
  • Pentose monosaccharide
  • 2-heteroaryl carboxamide
  • N-arylamide
  • Imidazole-4-carbonyl group
  • Monoalkyl phosphate
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Monosaccharide
  • Alkyl phosphate
  • Phosphoric acid ester
  • Azole
  • Heteroaromatic compound
  • Oxolane
  • Imidazole
  • Vinylogous amide
  • 1,2-diol
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Primary carboxylic acid amide
  • Oxacycle
  • Azacycle
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Alcohol
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular Framework Aromatic heteromonocyclic compounds
External Descriptors
Physical Properties
State: Solid
Charge:-2
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 Solubility2.14 mg/mLALOGPS
logP-1.8ALOGPS
logP-4.1ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)1.21ChemAxon
pKa (Strongest Basic)6.25ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area206.46 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity74.81 m3·mol-1ChemAxon
Polarizability30.52 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
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 LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ar0-0914000000-1d61e2aa1204766a006eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-0900000000-051245189eb5cd0ff26fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-1900000000-f18e08c70bdaa9aa6913View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0gdj-8809000000-e71e875c5ef95845f25dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fb9-9700000000-1930562d45d841bd928dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9100000000-5b37e0fb5e34ee3423f0View in MoNA
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
ChEBI58467
HMDBHMDB01439
IAF126044434
KEGGC04734
MetaboLightsMTBLC58467
PubChem25244918