1-(5-phospho-β-D-ribosyl)-ATP (PAMDB110482)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB110482
Identification
Name: 1-(5-phospho-β-D-ribosyl)-ATP
Description:A 1-(5-phospho-D-ribosyl)-ATP in which the 5-phospho-D-ribosyl residue has β-configuration at the anomeric centre.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 1-(5-phosphoribosyl)-ATP
  • N1-(5-phospho-D-ribosyl)-ATP
  • 5-phosphoribosyl-ATP
  • 1-(5-phospho-D-ribosyl)-ATP
  • phosphoribosyl-ATP
Chemical Formula: C15H20N5O20P4
Average Molecular Weight: 714.24
Monoisotopic Molecular Weight: 719.0043343105
InChI Key: RKNHJBVBFHDXGR-KEOHHSTQSA-I
InChI: InChI=1S/C15H25N5O20P4/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(37-14)1-35-41(25,26)27)20(3-17-7)15-11(24)9(22)6(38-15)2-36-43(31,32)40-44(33,34)39-42(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H,31,32)(H,33,34)(H2,25,26,27)(H2,28,29,30)/p-5/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
CAS number: Not Available
IUPAC Name:1-(5-phospho-β-D-ribofuranosyl)adenosine 5'-(tetrahydrogen triphosphate)
Traditional IUPAC Name: 6-amino-1-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9-{3,4-dihydroxy-5-[({hydroxy[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-2-yl}-1???purin-1-ylium
SMILES:C(C4(C(C(C(N3(C(C2(=C(N(C1(C(C(C(O1)COP(OP(=O)([O-])OP(=O)([O-])O)(=O)[O-])O)O))C=N2)N=C3))=N))O4)O)O))OP([O-])([O-])=O
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of chemical entities known as purine ribonucleoside triphosphates. These are purine ribobucleotides with a triphosphate group linked to the ribose moiety.
Kingdom Chemical entities
Super ClassOrganic compounds
Class Nucleosides, nucleotides, and analogues
Sub ClassPurine nucleotides
Direct Parent Purine ribonucleoside triphosphates
Alternative Parents
Substituents
  • Purine ribonucleoside triphosphate
  • Purine ribonucleoside monophosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Monoalkyl phosphate
  • Alkyl phosphate
  • Monosaccharide
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Primary aromatic amine
  • Pyrimidine
  • Heteroaromatic compound
  • Oxolane
  • Azole
  • Imidazole
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Azacycle
  • Organic oxygen compound
  • Organooxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Amine
  • Organopnictogen compound
  • Primary amine
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors Not Available
Physical Properties
State: Solid
Charge:0
Melting point: Not Available
Experimental Properties:
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-6.673Not Available
Predicted Properties
PropertyValueSource
Water Solubility4.75 mg/mLALOGPS
logP-0.04ALOGPS
logP-11ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)1.03ChemAxon
pKa (Strongest Basic)0.54ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area386.57 Å2ChemAxon
Rotatable Bond Count12ChemAxon
Refractivity132.86 m3·mol-1ChemAxon
Polarizability57.46 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
  • superpathway of histidine, purine, and pyrimidine biosynthesisPRPP-PWY
  • L-histidine biosynthesisHISTSYN-PWY
    Spectra
    Spectra:
    Spectrum TypeDescriptionSplash Key
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    ChEBI73200
    DrugBankDB01661
    HMDBHMDB03665
    IAF126040470
    KEGGC02739
    PubChem49859690