6-Methylpurine

Identification

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Name
6-Methylpurine
Accession Number
DB02113  (EXPT00287)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
SEO6WX0OZG
CAS number
2004-03-7
Weight
Average: 134.1386
Monoisotopic: 134.059246212
Chemical Formula
C6H6N4
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

Pharmacology

Indication
Not Available
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
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
5287547
PubChem Substance
46506443
ChemSpider
4449900
BindingDB
92423
ChEBI
40274
ChEMBL
CHEMBL293405
HET
6MP
PDB Entries
1oty / 1ou4 / 2pua

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
water solubility2E+005 mg/L (at 20 °C)BEILSTEIN
Predicted Properties
PropertyValueSource
Water Solubility29.3 mg/mLALOGPS
logP0.11ALOGPS
logP-0.21ChemAxon
logS-0.66ALOGPS
pKa (Strongest Acidic)9.84ChemAxon
pKa (Strongest Basic)4.55ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.46 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity37.8 m3·mol-1ChemAxon
Polarizability12.98 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+0.9575
Caco-2 permeable-0.7572
P-glycoprotein substrateNon-substrate0.6516
P-glycoprotein inhibitor INon-inhibitor0.9496
P-glycoprotein inhibitor IINon-inhibitor0.9647
Renal organic cation transporterNon-inhibitor0.8021
CYP450 2C9 substrateNon-substrate0.8245
CYP450 2D6 substrateNon-substrate0.8885
CYP450 3A4 substrateNon-substrate0.7744
CYP450 1A2 substrateInhibitor0.6848
CYP450 2C9 inhibitorNon-inhibitor0.9747
CYP450 2D6 inhibitorNon-inhibitor0.966
CYP450 2C19 inhibitorNon-inhibitor0.9852
CYP450 3A4 inhibitorNon-inhibitor0.8737
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9083
Ames testAMES toxic0.6158
CarcinogenicityNon-carcinogens0.9636
BiodegradationNot ready biodegradable0.9186
Rat acute toxicity2.0983 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.951
hERG inhibition (predictor II)Non-inhibitor0.9609
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
Pyrimidines and pyrimidine derivatives / Imidazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
Substituents
Purine / Pyrimidine / Heteroaromatic compound / Imidazole / Azole / Azacycle / Organic nitrogen compound / Organopnictogen compound / Hydrocarbon derivative / Organonitrogen compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
purines (CHEBI:40274)

Targets

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. [PubMed:17139284]
  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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on September 02, 2019 17:14