Identification
- Generic Name
- 6-bromopurine
- DrugBank Accession Number
- DB02168
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 6-bromopurine (DB02168)
- Weight
- Average: 199.008
Monoisotopic: 197.954108763 - Chemical Formula
- C5H3BrN4
- Synonyms
- 6-bromo-1H-purine
- External IDs
- BB-127E
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UNucleoside deoxyribosyltransferase-I Not Available Lactobacillus 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
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- 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
- Halopyrimidines / Aryl bromides / Imidazoles / Heteroaromatic compounds / Azacyclic compounds / Organonitrogen compounds / Organobromides / Hydrocarbon derivatives
- Substituents
- Aromatic heteropolycyclic compound / Aryl bromide / Aryl halide / Azacycle / Azole / Halopyrimidine / Heteroaromatic compound / Hydrocarbon derivative / Imidazole / Organic nitrogen compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 767-69-1
- 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-7H-purine
- SMILES
- BrC1=NC=NC2=C1NC=N2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5287830
- PubChem Substance
- 46506278
- ChemSpider
- 4450126
- ZINC
- ZINC000005783717
- PDBe Ligand
- BP1
- PDB Entries
- 1s2i
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) >300 °C PhysProp - Predicted Properties
Property Value Source Water Solubility 8.73 mg/mL ALOGPS logP 0.6 ALOGPS logP 0.64 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 8.5 Chemaxon pKa (Strongest Basic) 2.11 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 54.46 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 41.67 m3·mol-1 Chemaxon Polarizability 14.2 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9973 Blood Brain Barrier + 0.9651 Caco-2 permeable - 0.6043 P-glycoprotein substrate Non-substrate 0.7269 P-glycoprotein inhibitor I Non-inhibitor 0.9391 P-glycoprotein inhibitor II Non-inhibitor 0.9302 Renal organic cation transporter Non-inhibitor 0.7752 CYP450 2C9 substrate Non-substrate 0.8971 CYP450 2D6 substrate Non-substrate 0.8821 CYP450 3A4 substrate Non-substrate 0.7576 CYP450 1A2 substrate Inhibitor 0.7975 CYP450 2C9 inhibitor Non-inhibitor 0.5321 CYP450 2D6 inhibitor Non-inhibitor 0.9797 CYP450 2C19 inhibitor Non-inhibitor 0.8244 CYP450 3A4 inhibitor Non-inhibitor 0.7354 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7531 Ames test AMES toxic 0.6334 Carcinogenicity Non-carcinogens 0.9596 Biodegradation Not ready biodegradable 0.9879 Rat acute toxicity 2.7945 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.961 hERG inhibition (predictor II) Non-inhibitor 0.9352
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-2900000000-25a49366f6eb094d9f83 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-295fe162e7593b298999 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-37d045f92f5063b3499a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-a4495ce6af2a029a0111 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-37d045f92f5063b3499a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052b-0900000000-fe8c1eaa3cf1f98e4a96 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-37d045f92f5063b3499a Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 117.123024 predictedDeepCCS 1.0 (2019) [M+H]+ 120.20735 predictedDeepCCS 1.0 (2019) [M+Na]+ 129.12572 predictedDeepCCS 1.0 (2019)
Targets
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- 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 at June 13, 2005 13:24 / Updated at June 12, 2020 16:52