6-Hydroxy-7,8-Dihydro Purine Nucleoside

Identification

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Name
6-Hydroxy-7,8-Dihydro Purine Nucleoside
Accession Number
DB02472  (EXPT01774)
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: 270.242
Monoisotopic: 270.096419578
Chemical Formula
C10H14N4O5
InChI Key
ZWTNXGIZBOQCAJ-KQYNXXCUSA-N
InChI
InChI=1S/C10H14N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2,4,6-7,10,13,15-17H,1,3H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
IUPAC Name
(2R,3R,4S,5R)-2-(6-hydroxy-8,9-dihydro-7H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILES
[H][C@]1(CO)O[C@@]([H])(N2CNC3=C2N=CN=C3O)[C@]([H])(O)[C@]1([H])O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UAdenosine deaminaseNot AvailableHumans
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
6323375
PubChem Substance
46505878
ChemSpider
4883389
HET
HPR
PDB Entries
1uio / 2ada

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 Solubility31.4 mg/mLALOGPS
logP-1.6ALOGPS
logP-1.3ChemAxon
logS-0.94ALOGPS
pKa (Strongest Acidic)12.39ChemAxon
pKa (Strongest Basic)1.79ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area131.2 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity64.49 m3·mol-1ChemAxon
Polarizability24.93 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8154
Blood Brain Barrier+0.8946
Caco-2 permeable-0.8151
P-glycoprotein substrateNon-substrate0.5766
P-glycoprotein inhibitor INon-inhibitor0.9611
P-glycoprotein inhibitor IINon-inhibitor0.9037
Renal organic cation transporterNon-inhibitor0.9201
CYP450 2C9 substrateNon-substrate0.8637
CYP450 2D6 substrateNon-substrate0.8264
CYP450 3A4 substrateNon-substrate0.5668
CYP450 1A2 substrateNon-inhibitor0.9343
CYP450 2C9 inhibitorNon-inhibitor0.9168
CYP450 2D6 inhibitorNon-inhibitor0.8846
CYP450 2C19 inhibitorNon-inhibitor0.9213
CYP450 3A4 inhibitorNon-inhibitor0.9147
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8363
Ames testNon AMES toxic0.7395
CarcinogenicityNon-carcinogens0.8882
BiodegradationNot ready biodegradable0.9295
Rat acute toxicity2.3276 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9623
hERG inhibition (predictor II)Non-inhibitor0.8278
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot 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 / Purinones / Pentoses / Dialkylarylamines / Pyrimidones / Vinylogous amides / Oxolanes / Heteroaromatic compounds / Secondary alcohols / Oxacyclic compounds
show 4 more
Substituents
Purine nucleoside / Glycosyl compound / N-glycosyl compound / Pentose monosaccharide / Purinone / Imidazopyrimidine / Purine / Dialkylarylamine / Pyrimidone / Monosaccharide
show 18 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Catalyzes the hydrolytic deamination of adenosine and 2-deoxyadenosine. Plays an important role in purine metabolism and in adenosine homeostasis. Modulates signaling by extracellular adenosine, an...
Gene Name
ADA
Uniprot ID
P00813
Uniprot Name
Adenosine deaminase
Molecular Weight
40764.13 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 June 04, 2019 05:35