Identification
NameUridylyl-2'-5'-Phospho-Adenosine
Accession NumberDB03447  (EXPT03196)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 573.4073
Monoisotopic: 573.122055779
Chemical FormulaC19H24N7O12P
InChI KeyQARCCHXXGAIRFS-KPKSGTNCSA-N
InChI
InChI=1S/C19H24N7O12P/c20-15-10-16(22-5-21-15)26(6-23-10)17-13(31)11(29)8(37-17)4-35-39(33,34)38-14-12(30)7(3-27)36-18(14)25-2-1-9(28)24-19(25)32/h1-2,5-8,11-14,17-18,27,29-31H,3-4H2,(H,33,34)(H2,20,21,22)(H,24,28,32)/t7-,8-,11-,12-,13-,14-,17-,18-/m1/s1
IUPAC Name
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2R,3R,4R,5R)-4-hydroxy-2-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy})phosphinic acid
SMILES
[H][[email protected]]1(CO)O[[email protected]@]([H])(N2C=CC(O)=NC2=O)[[email protected]]([H])(OP(O)(=O)OC[[email protected]@]2([H])O[[email protected]@]([H])(N3C=NC4=C(N)N=CN=C34)[[email protected]]([H])(O)[[email protected]]2([H])O)[[email protected]]1([H])O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Ribonuclease pancreaticProteinunknownNot AvailableHumanP07998 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.36 mg/mLALOGPS
logP-1.6ALOGPS
logP-6.1ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)1.82ChemAxon
pKa (Strongest Basic)4.99ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area277.66 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity123.18 m3·mol-1ChemAxon
Polarizability50.77 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.6676
Blood Brain Barrier+0.8412
Caco-2 permeable-0.7408
P-glycoprotein substrateNon-substrate0.5712
P-glycoprotein inhibitor INon-inhibitor0.8864
P-glycoprotein inhibitor IINon-inhibitor0.9755
Renal organic cation transporterNon-inhibitor0.947
CYP450 2C9 substrateNon-substrate0.7882
CYP450 2D6 substrateNon-substrate0.8372
CYP450 3A4 substrateNon-substrate0.5327
CYP450 1A2 substrateNon-inhibitor0.8576
CYP450 2C9 inhibitorNon-inhibitor0.9087
CYP450 2D6 inhibitorNon-inhibitor0.8974
CYP450 2C19 inhibitorNon-inhibitor0.9019
CYP450 3A4 inhibitorNon-inhibitor0.7739
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.906
Ames testNon AMES toxic0.9162
CarcinogenicityNon-carcinogens0.8689
BiodegradationNot ready biodegradable0.9793
Rat acute toxicity2.5980 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9524
hERG inhibition (predictor II)Non-inhibitor0.549
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
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
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.
KingdomChemical entities
Super ClassOrganic compounds
ClassNucleosides, nucleotides, and analogues
Sub ClassPurine nucleotides
Direct ParentPurine ribonucleoside monophosphates
Alternative ParentsPentose phosphates / Glycosylamines / 6-aminopurines / Monosaccharide phosphates / Aminopyrimidines and derivatives / Dialkyl phosphates / Pyrimidones / Primary aromatic amines / Hydropyrimidines / Imidolactams
SubstituentsPurine ribonucleoside monophosphate / Pentose phosphate / Pentose-5-phosphate / Glycosyl compound / N-glycosyl compound / 6-aminopurine / Monosaccharide phosphate / Purine / Imidazopyrimidine / Aminopyrimidine
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Ribonuclease a activity
Specific Function:
Endonuclease that catalyzes the cleavage of RNA on the 3' side of pyrimidine nucleotides. Acts on single-stranded and double-stranded RNA.
Gene Name:
RNASE1
Uniprot ID:
P07998
Uniprot Name:
Ribonuclease pancreatic
Molecular Weight:
17644.125 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 ]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]
Drug created on June 13, 2005 07:24 / Updated on September 01, 2017 11:05