7-Methylguanosine

Identification

Name
7-Methylguanosine
Accession Number
DB03493  (EXPT02164)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 298.2752
Monoisotopic: 298.115143647
Chemical Formula
C11H16N5O5
InChI Key
OGHAROSJZRTIOK-KQYNXXCUSA-O
InChI
InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1
IUPAC Name
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-6-oxo-6,7-dihydro-3H-9λ⁵-purin-9-ylium
SMILES
CN1C=[N+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1C(=O)N=C(N)N2

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0001107
PubChem Compound
445404
PubChem Substance
46504698
ChemSpider
393054
ChEBI
20794
ChEMBL
CHEMBL1234293
HET
MG7
Wikipedia
7-Methylguanosine
PDB Entries
1eqa / 4dcg / 4nv0

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
Not Available
Predicted Properties
PropertyValueSource
Water Solubility5.61 mg/mLALOGPS
logP-1.4ALOGPS
logP-6.2ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)8.16ChemAxon
pKa (Strongest Basic)-2.1ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area146.21 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity69.38 m3·mol-1ChemAxon
Polarizability28.49 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8258
Blood Brain Barrier+0.7825
Caco-2 permeable-0.8238
P-glycoprotein substrateNon-substrate0.5475
P-glycoprotein inhibitor INon-inhibitor0.9848
P-glycoprotein inhibitor IINon-inhibitor0.9858
Renal organic cation transporterNon-inhibitor0.9439
CYP450 2C9 substrateNon-substrate0.8088
CYP450 2D6 substrateNon-substrate0.8351
CYP450 3A4 substrateNon-substrate0.5254
CYP450 1A2 substrateNon-inhibitor0.8016
CYP450 2C9 inhibitorNon-inhibitor0.942
CYP450 2D6 inhibitorNon-inhibitor0.9494
CYP450 2C19 inhibitorNon-inhibitor0.94
CYP450 3A4 inhibitorNon-inhibitor0.9899
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9943
Ames testNon AMES toxic0.7763
CarcinogenicityNon-carcinogens0.9153
BiodegradationNot ready biodegradable0.8176
Rat acute toxicity2.1658 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9749
hERG inhibition (predictor II)Non-inhibitor0.9107
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
MS/MS Spectrum - Quattro_QQQ 10V, PositiveLC-MS/MSsplash10-014i-0920000000-f380f5b5ae1c6d006622
MS/MS Spectrum - Quattro_QQQ 25V, PositiveLC-MS/MSsplash10-014i-0900000000-4b027f424e6fda6ac5e7
MS/MS Spectrum - Quattro_QQQ 40V, PositiveLC-MS/MSsplash10-00kb-0900000000-f6e41ae90d0d537e5c37
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
1H NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as purine nucleosides. These are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.
Kingdom
Organic compounds
Super Class
Nucleosides, nucleotides, and analogues
Class
Purine nucleosides
Sub Class
Not Available
Direct Parent
Purine nucleosides
Alternative Parents
Glycosylamines / 6-oxopurines / Pentoses / Hypoxanthines / Pyrimidones / Aminopyrimidines and derivatives / N-substituted imidazoles / Vinylogous amides / Tetrahydrofurans / Heteroaromatic compounds
show 9 more
Substituents
Purine nucleoside / Glycosyl compound / N-glycosyl compound / 6-oxopurine / Hypoxanthine / Pentose monosaccharide / Imidazopyrimidine / Purine / Aminopyrimidine / Pyrimidone
show 25 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
organic cation, methylguanosine (CHEBI:20794)

Targets

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. [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 November 02, 2018 05:35