NAV

9-(6-deoxy-beta-D-allofuranosyl)-6-methylpurine

Identification

Generic Name
9-(6-deoxy-beta-D-allofuranosyl)-6-methylpurine
DrugBank Accession Number
DB03952
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 280.2798
Monoisotopic: 280.11715502
Chemical Formula
C12H16N4O4
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 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 / Purines and purine derivatives / Pyrimidines and pyrimidine derivatives / N-substituted imidazoles / Tetrahydrofurans / Heteroaromatic compounds / Secondary alcohols / Oxacyclic compounds / Azacyclic compounds / Organopnictogen compounds
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Substituents
Alcohol / Aromatic heteropolycyclic compound / Azacycle / Azole / Glycosyl compound / Heteroaromatic compound / Hydrocarbon derivative / Imidazole / Imidazopyrimidine / N-glycosyl compound
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Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
purine nucleoside (CHEBI:41867)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
XJZDIUOABWMPLZ-FHQKJXBVSA-N
InChI
InChI=1S/C12H16N4O4/c1-5-7-11(14-3-13-5)16(4-15-7)12-9(19)8(18)10(20-12)6(2)17/h3-4,6,8-10,12,17-19H,1-2H3/t6-,8+,9-,10-,12-/m1/s1
IUPAC Name
(2R,3S,4R,5R)-2-[(1R)-1-hydroxyethyl]-5-(6-methyl-9H-purin-9-yl)oxolane-3,4-diol
SMILES
[H][C@](C)(O)[C@@]1([H])O[C@@]([H])(N2C=NC3=C(C)N=CN=C23)[C@]([H])(O)[C@]1([H])O

References

General References
Not Available
PubChem Compound
447724
PubChem Substance
46507335
ChemSpider
394739
ZINC
ZINC000006521062
PDBe Ligand
DBM
PDB Entries
1ov6

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 Solubility8.73 mg/mLALOGPS
logP-0.34ALOGPS
logP-1.3Chemaxon
logS-1.5ALOGPS
pKa (Strongest Acidic)12.45Chemaxon
pKa (Strongest Basic)2.96Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area113.52 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity67.19 m3·mol-1Chemaxon
Polarizability27.54 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-002g-9230000000-a70bfab543f9fe9fccd7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-80da62ed51958346c648
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0910000000-0591a2d85fdeb5c0d3ab
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0940000000-a3d20de279e11964e869
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-5db7c7b24d876e65371f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-a6f2d33dcc42d2bee0fe
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05o0-0900000000-42233102aa4ff29d1baa
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]-157.03749
predicted
DeepCCS 1.0 (2019)
[M+H]+159.43304
predicted
DeepCCS 1.0 (2019)
[M+Na]+165.34555
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