NAV

6-Chloro-2-fluoropurine

Identification

Generic Name
6-Chloro-2-fluoropurine
DrugBank Accession Number
DB03520
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 172.548
Monoisotopic: 171.995201996
Chemical Formula
C5H2ClFN4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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 purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Imidazopyrimidines
Sub Class
Purines and purine derivatives
Direct Parent
Purines and purine derivatives
Alternative Parents
2-halopyrimidines / Aryl fluorides / Aryl chlorides / Imidazoles / Heteroaromatic compounds / Azacyclic compounds / Organonitrogen compounds / Organofluorides / Organochlorides / Hydrocarbon derivatives
Substituents
2-halopyrimidine / Aromatic heteropolycyclic compound / Aryl chloride / Aryl fluoride / Aryl halide / Azacycle / Azole / Halopyrimidine / Heteroaromatic compound / Hydrocarbon derivative
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
726CLW3V39
CAS number
1651-29-2
InChI Key
UNRIYCIDCQDGQE-UHFFFAOYSA-N
InChI
InChI=1S/C5H2ClFN4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11)
IUPAC Name
6-chloro-2-fluoro-9H-purine
SMILES
FC1=NC2=C(N=CN2)C(Cl)=N1

References

General References
Not Available
PubChem Compound
5287914
PubChem Substance
46506628
ChemSpider
4450184
ZINC
ZINC000006585256
PDBe Ligand
CFP
PDB Entries
1jdj

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 Solubility8.18 mg/mLALOGPS
logP1.38ALOGPS
logP1.15Chemaxon
logS-1.3ALOGPS
pKa (Strongest Acidic)9.07Chemaxon
pKa (Strongest Basic)0.013Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area54.46 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity38.32 m3·mol-1Chemaxon
Polarizability13.29 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9759
Caco-2 permeable-0.5488
P-glycoprotein substrateNon-substrate0.7468
P-glycoprotein inhibitor INon-inhibitor0.9344
P-glycoprotein inhibitor IINon-inhibitor0.9257
Renal organic cation transporterNon-inhibitor0.7992
CYP450 2C9 substrateNon-substrate0.8864
CYP450 2D6 substrateNon-substrate0.8688
CYP450 3A4 substrateNon-substrate0.7214
CYP450 1A2 substrateInhibitor0.771
CYP450 2C9 inhibitorInhibitor0.5
CYP450 2D6 inhibitorNon-inhibitor0.9862
CYP450 2C19 inhibitorNon-inhibitor0.8839
CYP450 3A4 inhibitorNon-inhibitor0.7846
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8541
Ames testAMES toxic0.5149
CarcinogenicityNon-carcinogens0.9484
BiodegradationNot ready biodegradable0.9931
Rat acute toxicity3.8177 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8747
hERG inhibition (predictor II)Non-inhibitor0.9377
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-MSsplash10-00di-1900000000-fba6206e4e0bc8acd278
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-3164cc7efef6661b5e48
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-3164cc7efef6661b5e48
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-e207aa7783ed7c43a9b3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-e207aa7783ed7c43a9b3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-3164cc7efef6661b5e48
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-e207aa7783ed7c43a9b3
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]-121.00008
predicted
DeepCCS 1.0 (2019)
[M+H]+124.83586
predicted
DeepCCS 1.0 (2019)
[M+Na]+133.72614
predicted
DeepCCS 1.0 (2019)

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