6-Methylpurine
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Identification
- Generic Name
- 6-Methylpurine
- DrugBank Accession Number
- DB02113
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 134.1386
Monoisotopic: 134.059246212 - Chemical Formula
- C6H6N4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPurine nucleoside phosphorylase DeoD-type Not Available Escherichia 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
- 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
- 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
- Pyrimidines and pyrimidine derivatives / Imidazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
- Substituents
- Aromatic heteropolycyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Imidazole / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Purine
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- purines (CHEBI:40274)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- SEO6WX0OZG
- CAS number
- 2004-03-7
- InChI Key
- SYMHUEFSSMBHJA-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H6N4/c1-4-5-6(9-2-7-4)10-3-8-5/h2-3H,1H3,(H,7,8,9,10)
- IUPAC Name
- 6-methyl-7H-purine
- SMILES
- CC1=C2NC=NC2=NC=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5287547
- PubChem Substance
- 46506443
- ChemSpider
- 4449900
- BindingDB
- 92423
- ChEBI
- 40274
- ChEMBL
- CHEMBL293405
- ZINC
- ZINC000014593164
- PDBe Ligand
- 6MP
- PDB Entries
- 1oty / 1ou4 / 2pua
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 water solubility 2E+005 mg/L (at 20 °C) BEILSTEIN - Predicted Properties
Property Value Source Water Solubility 29.3 mg/mL ALOGPS logP 0.11 ALOGPS logP -0.21 Chemaxon logS -0.66 ALOGPS pKa (Strongest Acidic) 9.84 Chemaxon pKa (Strongest Basic) 2.93 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 37.8 m3·mol-1 Chemaxon Polarizability 12.98 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 + 1.0 Blood Brain Barrier + 0.9575 Caco-2 permeable - 0.7572 P-glycoprotein substrate Non-substrate 0.6516 P-glycoprotein inhibitor I Non-inhibitor 0.9496 P-glycoprotein inhibitor II Non-inhibitor 0.9647 Renal organic cation transporter Non-inhibitor 0.8021 CYP450 2C9 substrate Non-substrate 0.8245 CYP450 2D6 substrate Non-substrate 0.8885 CYP450 3A4 substrate Non-substrate 0.7744 CYP450 1A2 substrate Inhibitor 0.6848 CYP450 2C9 inhibitor Non-inhibitor 0.9747 CYP450 2D6 inhibitor Non-inhibitor 0.966 CYP450 2C19 inhibitor Non-inhibitor 0.9852 CYP450 3A4 inhibitor Non-inhibitor 0.8737 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9083 Ames test AMES toxic 0.6158 Carcinogenicity Non-carcinogens 0.9636 Biodegradation Not ready biodegradable 0.9186 Rat acute toxicity 2.0983 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.951 hERG inhibition (predictor II) Non-inhibitor 0.9609
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a59-4900000000-7b39881a2a8332c74da5 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-9972447495cde2f3e33b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0900000000-27ca3b2a306156a904be Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-3900000000-b0cc0c590939d0feb127 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01ox-9000000000-1a0f2d78be1d1489901a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0900000000-20a2aef1875c3a09ba7c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00l6-9600000000-0f280ef86de35489341d 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]- 122.901884 predictedDarkChem Lite v0.1.0 [M-H]- 117.31641 predictedDeepCCS 1.0 (2019) [M+H]+ 123.830784 predictedDarkChem Lite v0.1.0 [M+H]+ 121.17474 predictedDeepCCS 1.0 (2019) [M+Na]+ 123.495484 predictedDarkChem Lite v0.1.0 [M+Na]+ 129.9577 predictedDeepCCS 1.0 (2019)
Targets
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- 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52