Diguanosine-5'-Triphosphate
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Identification
- Generic Name
- Diguanosine-5'-Triphosphate
- DrugBank Accession Number
- DB03931
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 788.4059
Monoisotopic: 788.071763646 - Chemical Formula
- C20H27N10O18P3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UmRNA-capping enzyme Not Available PBCV-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 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 (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
- External Links
- 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
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 4.77 mg/mL ALOGPS logP -0.68 ALOGPS logP -4.8 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 0.88 Chemaxon pKa (Strongest Basic) 7.99 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 22 Chemaxon Hydrogen Donor Count 11 Chemaxon Polar Surface Area 418.8 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 157.22 m3·mol-1 Chemaxon Polarizability 64.93 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.7182 Blood Brain Barrier + 0.8224 Caco-2 permeable - 0.7372 P-glycoprotein substrate Non-substrate 0.507 P-glycoprotein inhibitor I Non-inhibitor 0.8785 P-glycoprotein inhibitor II Non-inhibitor 0.9712 Renal organic cation transporter Non-inhibitor 0.9237 CYP450 2C9 substrate Non-substrate 0.8254 CYP450 2D6 substrate Non-substrate 0.831 CYP450 3A4 substrate Non-substrate 0.5193 CYP450 1A2 substrate Non-inhibitor 0.7948 CYP450 2C9 inhibitor Non-inhibitor 0.8994 CYP450 2D6 inhibitor Non-inhibitor 0.8866 CYP450 2C19 inhibitor Non-inhibitor 0.8914 CYP450 3A4 inhibitor Non-inhibitor 0.812 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.939 Ames test Non AMES toxic 0.8901 Carcinogenicity Non-carcinogens 0.8955 Biodegradation Not ready biodegradable 0.9905 Rat acute toxicity 2.8244 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9679 hERG inhibition (predictor II) Non-inhibitor 0.6242
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 252.1336433 predictedDarkChem Lite v0.1.0 [M-H]- 307.1179433 predictedDarkChem Lite v0.1.0 [M-H]- 186.06013 predictedDeepCCS 1.0 (2019) [M+H]+ 249.7520433 predictedDarkChem Lite v0.1.0 [M+H]+ 187.88885 predictedDeepCCS 1.0 (2019) [M+Na]+ 250.7849433 predictedDarkChem Lite v0.1.0 [M+Na]+ 193.59392 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsmRNA-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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52