Adenosine Monotungstate

Identification

Name
Adenosine Monotungstate
Accession Number
DB02373  (EXPT00516)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 500.09
Monoisotopic: 500.04025538
Chemical Formula
C10H14N5O7W
InChI Key
FJSJQPRHXPUMLC-LRDMJOKZSA-L
InChI
InChI=1S/C10H12N5O4.2H2O.O.W/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;;;;/h2-4,6-7,10,17-18H,1H2,(H2,11,12,13);2*1H2;;/q-1;;;;+3/p-2/t4-,6-,7+,10+;;;;/m0..../s1
IUPAC Name
{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(oxo)tungstendiol
SMILES
NC1=NC=NC2=C1N=CN2[[email protected]@H]1O[[email protected]@H](CO[W](O)(O)=O)[[email protected]](O)[[email protected]]1O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UBis(5'-adenosyl)-triphosphataseNot AvailableHuman
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
46936368
PubChem Substance
46508688
ChemSpider
26329713
HET
AMW

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility15.8 mg/mLALOGPS
logP-1.2ALOGPS
logP-3ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)12.3ChemAxon
pKa (Strongest Basic)4.99ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area186.07 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity68.55 m3·mol-1ChemAxon
Polarizability30.45 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.5509
Blood Brain Barrier+0.9358
Caco-2 permeable-0.7349
P-glycoprotein substrateNon-substrate0.6793
P-glycoprotein inhibitor INon-inhibitor0.915
P-glycoprotein inhibitor IINon-inhibitor0.9852
Renal organic cation transporterNon-inhibitor0.9438
CYP450 2C9 substrateNon-substrate0.8638
CYP450 2D6 substrateNon-substrate0.8292
CYP450 3A4 substrateNon-substrate0.5445
CYP450 1A2 substrateNon-inhibitor0.893
CYP450 2C9 inhibitorNon-inhibitor0.9286
CYP450 2D6 inhibitorNon-inhibitor0.9194
CYP450 2C19 inhibitorNon-inhibitor0.9106
CYP450 3A4 inhibitorNon-inhibitor0.931
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9579
Ames testNon AMES toxic0.7944
CarcinogenicityNon-carcinogens0.9123
BiodegradationNot ready biodegradable0.99
Rat acute toxicity2.0704 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9788
hERG inhibition (predictor II)Non-inhibitor0.8577
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as purine nucleosides. These are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.
Kingdom
Organic compounds
Super Class
Nucleosides, nucleotides, and analogues
Class
Purine nucleosides
Sub Class
Not Available
Direct Parent
Purine nucleosides
Alternative Parents
Glycosylamines / 6-aminopurines / Pentoses / Aminopyrimidines and derivatives / Imidolactams / N-substituted imidazoles / Tetrahydrofurans / Heteroaromatic compounds / 1,2-diols / Secondary alcohols
show 7 more
Substituents
Purine nucleoside / Glycosyl compound / N-glycosyl compound / 6-aminopurine / Pentose monosaccharide / Imidazopyrimidine / Purine / Aminopyrimidine / Monosaccharide / Imidolactam
show 25 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Ubiquitin protein ligase binding
Specific Function
Cleaves P(1)-P(3)-bis(5'-adenosyl) triphosphate (Ap3A) to yield AMP and ADP. Can also hydrolyze P(1)-P(4)-bis(5'-adenosyl) tetraphosphate (Ap4A), but has extremely low activity with ATP. Modulates ...
Gene Name
FHIT
Uniprot ID
P49789
Uniprot Name
Bis(5'-adenosyl)-triphosphatase
Molecular Weight
16858.11 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 14:57