6-amino-1-methyl-7H-purin-1-ium
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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
Target Actions Organism UCap-specific mRNA (nucleoside-2'-O-)-methyltransferase Not Available VACV - 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 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
- External Links
- PubChem Compound
- 444453
- PubChem Substance
- 46506240
- ChemSpider
- 392383
- ZINC
- ZINC000012503143
- PDBe Ligand
- M1A
- PDB Entries
- 1b42 / 7a1v
Clinical Trials
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
Property Value Source Water Solubility 4.33 mg/mL ALOGPS logP -2.9 ALOGPS logP -5.5 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 8.32 Chemaxon pKa (Strongest Basic) 2.42 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 71.47 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 42.69 m3·mol-1 Chemaxon Polarizability 14.74 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 + 0.6895 Blood Brain Barrier + 0.8788 Caco-2 permeable + 0.6955 P-glycoprotein substrate Non-substrate 0.6438 P-glycoprotein inhibitor I Non-inhibitor 0.9537 P-glycoprotein inhibitor II Non-inhibitor 0.698 Renal organic cation transporter Non-inhibitor 0.8164 CYP450 2C9 substrate Non-substrate 0.844 CYP450 2D6 substrate Non-substrate 0.8629 CYP450 3A4 substrate Non-substrate 0.6699 CYP450 1A2 substrate Inhibitor 0.7141 CYP450 2C9 inhibitor Non-inhibitor 0.9639 CYP450 2D6 inhibitor Non-inhibitor 0.6974 CYP450 2C19 inhibitor Non-inhibitor 0.7168 CYP450 3A4 inhibitor Non-inhibitor 0.7483 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5494 Ames test AMES toxic 0.8624 Carcinogenicity Non-carcinogens 0.9339 Biodegradation Not ready biodegradable 0.8947 Rat acute toxicity 2.6143 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9462 hERG inhibition (predictor II) Non-inhibitor 0.6124
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00dj-4900000000-8cdad2fe3e76949a77be 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]- 127.3273 predictedDeepCCS 1.0 (2019) [M+H]+ 129.71059 predictedDeepCCS 1.0 (2019) [M+Na]+ 136.95903 predictedDeepCCS 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52