6-amino-1-methyl-7H-purin-1-ium

Identification

Generic Name
6-amino-1-methyl-7H-purin-1-ium
DrugBank Accession Number
DB03164
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 150.1612
Monoisotopic: 150.077970281
Chemical Formula
C6H8N5
Synonyms
  • 6-amino-1-methylpurine

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCap-specific mRNA (nucleoside-2'-O-)-methyltransferaseNot AvailableVACV
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 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Imidazopyrimidines
Sub Class
Purines and purine derivatives
Direct Parent
6-aminopurines
Alternative Parents
Aminopyrimidines and derivatives / Imidazoles / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Hydrocarbon derivatives / Organic cations
Substituents
6-aminopurine / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Imidazole / Organic cation
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
a small molecule (N1-METHYLADENINE)
Affected organisms
Not Available

Chemical Identifiers

UNII
98K2TG3E3W
CAS number
Not Available
InChI Key
DYGBIJOMQSXREB-UHFFFAOYSA-O
InChI
InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,1H3,(H2,7,8,9)/p+1
IUPAC Name
6-amino-1-methyl-7H-purin-1-ium
SMILES
[H]N([H])C1=[N+](C)C=NC2=C1N([H])C=N2

References

General References
Not Available
PubChem Compound
444453
PubChem Substance
46506240
ChemSpider
392383
ZINC
ZINC000012503143
PDBe Ligand
M1A
PDB Entries
1b42 / 7a1v

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 Solubility4.33 mg/mLALOGPS
logP-2.9ALOGPS
logP-5.5Chemaxon
logS-1.6ALOGPS
pKa (Strongest Acidic)8.32Chemaxon
pKa (Strongest Basic)2.42Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area71.47 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity42.69 m3·mol-1Chemaxon
Polarizability14.74 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6895
Blood Brain Barrier+0.8788
Caco-2 permeable+0.6955
P-glycoprotein substrateNon-substrate0.6438
P-glycoprotein inhibitor INon-inhibitor0.9537
P-glycoprotein inhibitor IINon-inhibitor0.698
Renal organic cation transporterNon-inhibitor0.8164
CYP450 2C9 substrateNon-substrate0.844
CYP450 2D6 substrateNon-substrate0.8629
CYP450 3A4 substrateNon-substrate0.6699
CYP450 1A2 substrateInhibitor0.7141
CYP450 2C9 inhibitorNon-inhibitor0.9639
CYP450 2D6 inhibitorNon-inhibitor0.6974
CYP450 2C19 inhibitorNon-inhibitor0.7168
CYP450 3A4 inhibitorNon-inhibitor0.7483
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5494
Ames testAMES toxic0.8624
CarcinogenicityNon-carcinogens0.9339
BiodegradationNot ready biodegradable0.8947
Rat acute toxicity2.6143 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9462
hERG inhibition (predictor II)Non-inhibitor0.6124
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-MSsplash10-00dj-4900000000-8cdad2fe3e76949a77be
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]-127.3273
predicted
DeepCCS 1.0 (2019)
[M+H]+129.71059
predicted
DeepCCS 1.0 (2019)
[M+Na]+136.95903
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
VACV
Pharmacological action
Unknown
General Function
Translation elongation factor activity
Specific Function
Displays methyltransferase, positive regulation of the poly(A) polymerase and transcription elongation activities. Involved in the modification of both mRNA ends and in intermediate and late gene p...
Gene Name
PAPS
Uniprot ID
P07617
Uniprot Name
Cap-specific mRNA (nucleoside-2'-O-)-methyltransferase
Molecular Weight
38887.65 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. [Article]
  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. [Article]

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