Bromopurine

Identification

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Name
Bromopurine
Accession Number
DB02168  (EXPT00741)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
767-69-1
Weight
Average: 199.008
Monoisotopic: 197.954108763
Chemical Formula
C5H3BrN4
InChI Key
CTGFGRDVWBZYNB-UHFFFAOYSA-N
InChI
InChI=1S/C5H3BrN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)
IUPAC Name
6-bromo-3H-purine
SMILES
BrC1=C2N=CN=C2NC=N1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UNucleoside deoxyribosyltransferase-INot AvailableLactobacillus helveticus
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
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

References

General References
Not Available
External Links
PubChem Compound
5287830
PubChem Substance
46506278
ChemSpider
4450126
HET
BP1
PDB Entries
1s2i

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
PropertyValueSource
melting point (°C)>300 °CPhysProp
Predicted Properties
PropertyValueSource
Water Solubility1.08 mg/mLALOGPS
logP0.02ALOGPS
logP0.68ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)4.3ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.46 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.05 m3·mol-1ChemAxon
Polarizability14.34 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9973
Blood Brain Barrier+0.9651
Caco-2 permeable-0.6043
P-glycoprotein substrateNon-substrate0.7269
P-glycoprotein inhibitor INon-inhibitor0.9391
P-glycoprotein inhibitor IINon-inhibitor0.9302
Renal organic cation transporterNon-inhibitor0.7752
CYP450 2C9 substrateNon-substrate0.8971
CYP450 2D6 substrateNon-substrate0.8821
CYP450 3A4 substrateNon-substrate0.7576
CYP450 1A2 substrateInhibitor0.7975
CYP450 2C9 inhibitorNon-inhibitor0.5321
CYP450 2D6 inhibitorNon-inhibitor0.9797
CYP450 2C19 inhibitorNon-inhibitor0.8244
CYP450 3A4 inhibitorNon-inhibitor0.7354
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7531
Ames testAMES toxic0.6334
CarcinogenicityNon-carcinogens0.9596
BiodegradationNot ready biodegradable0.9879
Rat acute toxicity2.7945 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.961
hERG inhibition (predictor II)Non-inhibitor0.9352
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 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
Halopyrimidines / Aryl bromides / Imidazoles / Heteroaromatic compounds / Azacyclic compounds / Organonitrogen compounds / Organobromides / Hydrocarbon derivatives
Substituents
Purine / Halopyrimidine / Pyrimidine / Aryl halide / Aryl bromide / Heteroaromatic compound / Imidazole / Azole / Azacycle / Organic nitrogen compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Lactobacillus helveticus
Pharmacological action
Unknown
General Function
Nucleoside deoxyribosyltransferase activity
Specific Function
Not Available
Gene Name
ptd
Uniprot ID
Q8RLY5
Uniprot Name
Nucleoside 2-deoxyribosyltransferase
Molecular Weight
18713.08 Da

Drug created on June 13, 2005 07:24 / Updated on September 02, 2019 17:15