NAV

9-(2-Deoxy-Beta-D-Ribofuranosyl)-6-Methylpurine

Identification

Generic Name
9-(2-Deoxy-Beta-D-Ribofuranosyl)-6-Methylpurine
DrugBank Accession Number
DB03735
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 250.2539
Monoisotopic: 250.106590334
Chemical Formula
C11H14N4O3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPurine nucleoside phosphorylase DeoD-typeNot AvailableEscherichia coli (strain K12)
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as purine 2'-deoxyribonucleosides. These are compounds consisting of a purine linked to a ribose which lacks a hydroxyl group at position 2.
Kingdom
Organic compounds
Super Class
Nucleosides, nucleotides, and analogues
Class
Purine nucleosides
Sub Class
Purine 2'-deoxyribonucleosides
Direct Parent
Purine 2'-deoxyribonucleosides
Alternative Parents
Purines and purine derivatives / Pyrimidines and pyrimidine derivatives / N-substituted imidazoles / Tetrahydrofurans / Heteroaromatic compounds / Secondary alcohols / Oxacyclic compounds / Azacyclic compounds / Primary alcohols / Organopnictogen compounds
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Substituents
Alcohol / Aromatic heteropolycyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Imidazole / Imidazopyrimidine / N-substituted imidazole / Organic nitrogen compound
show 12 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
purine 2'-deoxyribonucleoside (CHEBI:43971)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
SJXRKKYXNZWKDB-DJLDLDEBSA-N
InChI
InChI=1S/C11H14N4O3/c1-6-10-11(13-4-12-6)15(5-14-10)9-2-7(17)8(3-16)18-9/h4-5,7-9,16-17H,2-3H2,1H3/t7-,8+,9+/m0/s1
IUPAC Name
(2R,3S,5R)-2-(hydroxymethyl)-5-(6-methyl-9H-purin-9-yl)oxolan-3-ol
SMILES
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])CO)N1C=NC2=C(C)N=CN=C12

References

General References
Not Available
PubChem Compound
97184
PubChem Substance
46506444
ChemSpider
87719
ChEMBL
CHEMBL1234254
ZINC
ZINC000006069212
PDBe Ligand
MDR
PDB Entries
1ovg / 1pr2

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility7.78 mg/mLALOGPS
logP-0.61ALOGPS
logP-0.82Chemaxon
logS-1.5ALOGPS
pKa (Strongest Acidic)13.89Chemaxon
pKa (Strongest Basic)2.98Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area93.29 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity61.26 m3·mol-1Chemaxon
Polarizability24.82 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9951
Blood Brain Barrier+0.7709
Caco-2 permeable-0.7821
P-glycoprotein substrateNon-substrate0.5732
P-glycoprotein inhibitor INon-inhibitor0.8395
P-glycoprotein inhibitor IINon-inhibitor0.8711
Renal organic cation transporterNon-inhibitor0.8697
CYP450 2C9 substrateNon-substrate0.7696
CYP450 2D6 substrateNon-substrate0.7961
CYP450 3A4 substrateSubstrate0.5238
CYP450 1A2 substrateNon-inhibitor0.9283
CYP450 2C9 inhibitorNon-inhibitor0.9489
CYP450 2D6 inhibitorNon-inhibitor0.9426
CYP450 2C19 inhibitorNon-inhibitor0.9382
CYP450 3A4 inhibitorNon-inhibitor0.9739
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8919
Ames testNon AMES toxic0.905
CarcinogenicityNon-carcinogens0.805
BiodegradationNot ready biodegradable0.9147
Rat acute toxicity2.0467 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9716
hERG inhibition (predictor II)Non-inhibitor0.8658
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-MSsplash10-0536-9540000000-0e6cc31f8834a861f700
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0290000000-7cb6fa1eba298fc46307
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-d81bcb0cfc98c01298f2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-7f072049fa50cfd8ac60
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-2980000000-513a9dd9817e7ad094ef
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-7fe3921398b57c4186f2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00lr-0900000000-b31fd3db9df255ad7715
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-150.2071
predicted
DeepCCS 1.0 (2019)
[M+H]+152.60268
predicted
DeepCCS 1.0 (2019)
[M+Na]+158.82722
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Purine nucleoside phosphorylase DeoD-type
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Purine-nucleoside phosphorylase activity
Specific Function
Cleavage of guanosine or inosine to respective bases and sugar-1-phosphate molecules.
Gene Name
deoD
Uniprot ID
P0ABP8
Uniprot Name
Purine nucleoside phosphorylase DeoD-type
Molecular Weight
25949.68 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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52