6-Hydroxy-1,6-Dihydro Purine Nucleoside

Identification

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Name
6-Hydroxy-1,6-Dihydro Purine Nucleoside
Accession Number
DB03015  (EXPT02660)
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: 271.2499
Monoisotopic: 271.10424461
Chemical Formula
C10H15N4O5
InChI Key
WGRXVKRHIMUTPD-YOHZANMFSA-O
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/h2-4,6-7,9-10,15-18H,1H2,(H,11,12)/p+1/t4-,6-,7-,9+,10-/m1/s1
IUPAC Name
(6S)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-6,9-dihydro-1H-purin-3-ium
SMILES
[H][C@]1(CO)O[C@@]([H])(N2C=NC3=C2[NH+]=CN[C@@]3([H])O)[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
5289205
PubChem Substance
46508394
ChemSpider
4451214
HET
PRH
PDB Entries
1a4m / 1fkx / 1krm

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 Solubility13.0 mg/mLALOGPS
logP-0.74ALOGPS
logP-2.7ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)11.92ChemAxon
pKa (Strongest Basic)6.39ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area133.97 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity70.85 m3·mol-1ChemAxon
Polarizability25.53 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.8542
Blood Brain Barrier+0.9196
Caco-2 permeable-0.797
P-glycoprotein substrateNon-substrate0.6318
P-glycoprotein inhibitor INon-inhibitor0.9615
P-glycoprotein inhibitor IINon-inhibitor0.8917
Renal organic cation transporterNon-inhibitor0.9023
CYP450 2C9 substrateNon-substrate0.7249
CYP450 2D6 substrateNon-substrate0.8221
CYP450 3A4 substrateNon-substrate0.5561
CYP450 1A2 substrateNon-inhibitor0.815
CYP450 2C9 inhibitorNon-inhibitor0.9481
CYP450 2D6 inhibitorNon-inhibitor0.9463
CYP450 2C19 inhibitorNon-inhibitor0.9338
CYP450 3A4 inhibitorNon-inhibitor0.9806
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9715
Ames testNon AMES toxic0.7909
CarcinogenicityNon-carcinogens0.8941
BiodegradationNot ready biodegradable0.9372
Rat acute toxicity2.2074 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.991
hERG inhibition (predictor II)Non-inhibitor0.8678
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 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 / Pentoses / Purines and purine derivatives / N-substituted imidazoles / Oxolanes / Heteroaromatic compounds / Secondary alcohols / Oxacyclic compounds / Formamidines / Carboxamidines
show 5 more
Substituents
Purine nucleoside / Glycosyl compound / N-glycosyl compound / Pentose monosaccharide / Imidazopyrimidine / Purine / Monosaccharide / N-substituted imidazole / Azole / Imidazole
show 20 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 05:43