7-Methyl-7,8-dihydroguanosine 5'-(tetrahydrogen triphosphate)

Identification

Generic Name
7-Methyl-7,8-dihydroguanosine 5'-(tetrahydrogen triphosphate)
DrugBank Accession Number
DB03358
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 539.2229
Monoisotopic: 539.021959909
Chemical Formula
C11H20N5O14P3
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 purine ribonucleoside triphosphates. These are purine ribobucleotides with a triphosphate group linked to the ribose moiety.
Kingdom
Organic compounds
Super Class
Nucleosides, nucleotides, and analogues
Class
Purine nucleotides
Sub Class
Purine ribonucleotides
Direct Parent
Purine ribonucleoside triphosphates
Alternative Parents
Purine ribonucleoside monophosphates / Pentose phosphates / Glycosylamines / Purinones / Monosaccharide phosphates / Dialkylarylamines / Pyrimidones / Aminopyrimidines and derivatives / Monoalkyl phosphates / Vinylogous amides
show 9 more
Substituents
1,2-diol / Alcohol / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Dialkylarylamine / Glycosyl compound / Heteroaromatic compound
show 28 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
BUJQMJUTTBGELS-KQYNXXCUSA-N
InChI
InChI=1S/C11H20N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,13,14,19)/t4-,6-,7-,10-/m1/s1
IUPAC Name
({[({[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-6,7,8,9-tetrahydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
SMILES
[H]N([H])C1=NC(=O)C2=C(N1[H])N(CN2C)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O

References

General References
Not Available
PubChem Compound
6323407
PubChem Substance
46505476
ChemSpider
4883406
ZINC
ZINC000036753028
PDBe Ligand
MGT
PDB Entries
1av6 / 1p39 / 2a8t / 2jgb / 2px8 / 2vqz / 3wi1 / 4cb4 / 4eqk / 4es5
show 23 more

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
logP-3.8Chemaxon
pKa (Strongest Acidic)0.89Chemaxon
pKa (Strongest Basic)5.02Chemaxon
Physiological Charge-4Chemaxon
Hydrogen Acceptor Count16Chemaxon
Hydrogen Donor Count8Chemaxon
Polar Surface Area283.47 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity111.81 m3·mol-1Chemaxon
Polarizability42.78 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6061
Blood Brain Barrier+0.5508
Caco-2 permeable-0.6846
P-glycoprotein substrateSubstrate0.6905
P-glycoprotein inhibitor INon-inhibitor0.8888
P-glycoprotein inhibitor IINon-inhibitor0.9885
Renal organic cation transporterNon-inhibitor0.9464
CYP450 2C9 substrateNon-substrate0.8504
CYP450 2D6 substrateNon-substrate0.8296
CYP450 3A4 substrateSubstrate0.5316
CYP450 1A2 substrateNon-inhibitor0.7536
CYP450 2C9 inhibitorNon-inhibitor0.8499
CYP450 2D6 inhibitorNon-inhibitor0.8069
CYP450 2C19 inhibitorNon-inhibitor0.8437
CYP450 3A4 inhibitorNon-inhibitor0.8561
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9612
Ames testNon AMES toxic0.7578
CarcinogenicityNon-carcinogens0.8859
BiodegradationNot ready biodegradable0.8916
Rat acute toxicity2.4640 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.943
hERG inhibition (predictor II)Non-inhibitor0.6651
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0200090000-9744f03e8a30204964dc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0001090000-c351a8a351c3a66553f8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kf-0834390000-54ddd7e181a308080bb9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004j-9301530000-fc8cd500bc78ea939d6e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-016r-0971000000-a577c6cb5cf65b03a07a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-056r-9410210000-12d47e8408585c70ae93
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-165.29036
predicted
DeepCCS 1.0 (2019)
[M+H]+167.18578
predicted
DeepCCS 1.0 (2019)
[M+Na]+173.63216
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
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