NAV

Diguanosine-5'-Triphosphate

Identification

Generic Name
Diguanosine-5'-Triphosphate
DrugBank Accession Number
DB03931
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 788.4059
Monoisotopic: 788.071763646
Chemical Formula
C20H27N10O18P3
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

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
UmRNA-capping enzymeNot AvailablePBCV-1
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 (5'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (5'->5')-phosphodiester linkage.
Kingdom
Organic compounds
Super Class
Nucleosides, nucleotides, and analogues
Class
(5'->5')-dinucleotides
Sub Class
Not Available
Direct Parent
(5'->5')-dinucleotides
Alternative Parents
Purine ribonucleoside triphosphates / Purine nucleotide sugars / Purine ribonucleoside monophosphates / Pentose phosphates / Glycosylamines / 6-oxopurines / Monosaccharide phosphates / Hypoxanthines / Aminopyrimidines and derivatives / Monoalkyl phosphates
show 12 more
Substituents
(5'->5')-dinucleotide / 6-oxopurine / Alcohol / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Glycosyl compound
show 33 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
AAXYAFFKOSNMEB-MHARETSRSA-N
InChI
InChI=1S/C20H27N10O18P3/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(45-17)1-43-49(37,38)47-51(41,42)48-50(39,40)44-2-6-10(32)12(34)18(46-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H3,21,25,27,35)(H3,22,26,28,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1
IUPAC Name
bis[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid
SMILES
NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2NC(N)=NC3=O)[C@@H](O)[C@H]1O

References

General References
Not Available
Human Metabolome Database
HMDB0001379
PubChem Compound
444841
PubChem Substance
46507269
ChemSpider
392652
ZINC
ZINC000085426282
PDBe Ligand
GP3
PDB Entries
1cko / 2jha / 2p3q / 3elw / 5tha / 5uee / 6az4 / 6bmd / 7kuk / 7kul …
show 7 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
Water Solubility4.77 mg/mLALOGPS
logP-0.68ALOGPS
logP-4.8Chemaxon
logS-2.2ALOGPS
pKa (Strongest Acidic)0.88Chemaxon
pKa (Strongest Basic)7.99Chemaxon
Physiological Charge-3Chemaxon
Hydrogen Acceptor Count22Chemaxon
Hydrogen Donor Count11Chemaxon
Polar Surface Area418.8 Å2Chemaxon
Rotatable Bond Count12Chemaxon
Refractivity157.22 m3·mol-1Chemaxon
Polarizability64.93 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.7182
Blood Brain Barrier+0.8224
Caco-2 permeable-0.7372
P-glycoprotein substrateNon-substrate0.507
P-glycoprotein inhibitor INon-inhibitor0.8785
P-glycoprotein inhibitor IINon-inhibitor0.9712
Renal organic cation transporterNon-inhibitor0.9237
CYP450 2C9 substrateNon-substrate0.8254
CYP450 2D6 substrateNon-substrate0.831
CYP450 3A4 substrateNon-substrate0.5193
CYP450 1A2 substrateNon-inhibitor0.7948
CYP450 2C9 inhibitorNon-inhibitor0.8994
CYP450 2D6 inhibitorNon-inhibitor0.8866
CYP450 2C19 inhibitorNon-inhibitor0.8914
CYP450 3A4 inhibitorNon-inhibitor0.812
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.939
Ames testNon AMES toxic0.8901
CarcinogenicityNon-carcinogens0.8955
BiodegradationNot ready biodegradable0.9905
Rat acute toxicity2.8244 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9679
hERG inhibition (predictor II)Non-inhibitor0.6242
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-MSsplash10-00di-1221190200-1ca276a7df73554f2a2c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0000000900-7695e9b7f63a5b5e63a9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0000000900-1f941111df6027e49f88
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dr-0400004900-1898119532b396776e40
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fya-0000001900-5ffae01ea0ca72f3609f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0910020000-0da74a6cf6f13f778e79
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-0600830900-8f879a5f49b223fb2fd4
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-252.1336433
predicted
DarkChem Lite v0.1.0
[M-H]-307.1179433
predicted
DarkChem Lite v0.1.0
[M-H]-186.06013
predicted
DeepCCS 1.0 (2019)
[M+H]+249.7520433
predicted
DarkChem Lite v0.1.0
[M+H]+187.88885
predicted
DeepCCS 1.0 (2019)
[M+Na]+250.7849433
predicted
DarkChem Lite v0.1.0
[M+Na]+193.59392
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
Details1. mRNA-capping enzyme
Kind
Protein
Organism
PBCV-1
Pharmacological action
Unknown
General Function
Mrna guanylyltransferase activity
Specific Function
mRNA capping. Transfers a GMP cap onto the end of mRNA that terminates with a 5'-diphosphate tail.
Gene Name
Not Available
Uniprot ID
Q84424
Uniprot Name
mRNA-capping enzyme
Molecular Weight
37831.715 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