N7-Methyl-Guanosine-5'-Monophosphate

Identification

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Name
N7-Methyl-Guanosine-5'-Monophosphate
Accession Number
DB03593  (EXPT01539)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 378.2551
Monoisotopic: 378.081474057
Chemical Formula
C11H17N5O8P
InChI Key
AOKQNZVJJXPUQA-KQYNXXCUSA-O
InChI
InChI=1S/C11H16N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H4-,12,13,14,19,20,21,22)/p+1/t4-,6-,7-,10-/m1/s1
IUPAC Name
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-6-hydroxy-2-imino-7-methyl-3,9-dihydro-2H-purin-7-ium
SMILES
C[N+]1=CN([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)C2=C1C(O)=NC(=N)N2

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
Um7GpppX diphosphataseNot AvailableHumans
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
HMDB0059612
KEGG Compound
C03998
PubChem Compound
440190
PubChem Substance
46504587
ChemSpider
389178
ChEBI
17825
ChEMBL
CHEMBL1232939
HET
G7M
PDB Entries
1c0a / 1efw / 1n1h / 1qf6 / 1xmm / 4ybb / 4zer / 5br8 / 5e7k / 5e81
show 58 more

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 Solubility1.29 mg/mLALOGPS
logP-2.7ALOGPS
logP-7.4ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)1.19ChemAxon
pKa (Strongest Basic)2.34ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area193.73 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity91.27 m3·mol-1ChemAxon
Polarizability33.07 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9212
Blood Brain Barrier+0.7522
Caco-2 permeable-0.7234
P-glycoprotein substrateNon-substrate0.5499
P-glycoprotein inhibitor INon-inhibitor0.957
P-glycoprotein inhibitor IINon-inhibitor0.9904
Renal organic cation transporterNon-inhibitor0.9522
CYP450 2C9 substrateNon-substrate0.824
CYP450 2D6 substrateNon-substrate0.8329
CYP450 3A4 substrateNon-substrate0.5065
CYP450 1A2 substrateNon-inhibitor0.85
CYP450 2C9 inhibitorNon-inhibitor0.9159
CYP450 2D6 inhibitorNon-inhibitor0.8993
CYP450 2C19 inhibitorNon-inhibitor0.9163
CYP450 3A4 inhibitorNon-inhibitor0.9751
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9898
Ames testNon AMES toxic0.828
CarcinogenicityNon-carcinogens0.9105
BiodegradationNot ready biodegradable0.8934
Rat acute toxicity2.3484 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9649
hERG inhibition (predictor II)Non-inhibitor0.8286
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 purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.
Kingdom
Organic compounds
Super Class
Nucleosides, nucleotides, and analogues
Class
Purine nucleotides
Sub Class
Purine ribonucleotides
Direct Parent
Purine ribonucleoside monophosphates
Alternative Parents
Pentose phosphates / Glycosylamines / 6-oxopurines / Hypoxanthines / Monosaccharide phosphates / Aminopyrimidines and derivatives / Pyrimidones / Monoalkyl phosphates / N-substituted imidazoles / Heteroaromatic compounds
show 11 more
Substituents
Purine ribonucleoside monophosphate / Pentose-5-phosphate / Pentose phosphate / Glycosyl compound / N-glycosyl compound / 6-oxopurine / Pentose monosaccharide / Hypoxanthine / Monosaccharide phosphate / Purine
show 32 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
purine ribonucleoside 5'-monophosphate (CHEBI:17825)

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Rna 7-methylguanosine cap binding
Specific Function
Decapping scavenger enzyme that catalyzes the cleavage of a residual cap structure following the degradation of mRNAs by the 3'->5' exosome-mediated mRNA decay pathway. Hydrolyzes cap analog struct...
Gene Name
DCPS
Uniprot ID
Q96C86
Uniprot Name
m7GpppX diphosphatase
Molecular Weight
38608.45 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 August 02, 2019 07:20