2',3'-Dideoxyadenosine triphosphate
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Identification
- Generic Name
- 2',3'-Dideoxyadenosine triphosphate
- DrugBank Accession Number
- DB02189
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 475.1822
Monoisotopic: 475.005915915 - Chemical Formula
- C10H16N5O11P3
- Synonyms
- 2',3'-DDATP
- 2',3'-Dideoxy-ATP
- 2',3'-dideoxyadenosine 5'-triphosphate
- 2',3'-dideoxyadenosine triphosphate
- DDATP
- Dideoxyadenosine 5'-triphosphate
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism AGag-Pol polyprotein inhibitorUDNA nucleotidylexotransferase Not Available Humans - 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
Pathway Category Didanosine Action Pathway Drug action - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as purine 2',3'-dideoxyribonucleoside triphosphates. These are purine nucleotides with triphosphate group linked to the ribose moiety lacking a hydroxyl group at positions 2 and 3.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Purine nucleotides
- Sub Class
- Purine deoxyribonucleotides
- Direct Parent
- Purine 2',3'-dideoxyribonucleoside triphosphates
- Alternative Parents
- Purine 2',3'-dideoxyribonucleosides / 6-aminopurines / Monoalkyl phosphates / Aminopyrimidines and derivatives / N-substituted imidazoles / Imidolactams / Tetrahydrofurans / Heteroaromatic compounds / Oxacyclic compounds / Azacyclic compounds show 5 more
- Substituents
- 6-aminopurine / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Imidazole show 21 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 9MCI2H1EJ6
- CAS number
- 24027-80-3
- InChI Key
- OAKPWEUQDVLTCN-NKWVEPMBSA-N
- InChI
- InChI=1S/C10H16N5O11P3/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h4-7H,1-3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/t6-,7+/m0/s1
- IUPAC Name
- ({[({[(2S,5R)-5-(6-amino-9H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
- SMILES
- NC1=C2N=CN([C@H]3CC[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O3)C2=NC=N1
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0061724
- PubChem Compound
- 65304
- PubChem Substance
- 46506011
- ChemSpider
- 58792
- BindingDB
- 50164644
- ChEMBL
- CHEMBL1383
- ZINC
- ZINC000012501706
- Guide to Pharmacology
- GtP Drug Page
- PDBe Ligand
- DDS
- PDB Entries
- 1qsy / 2imw / 3lwl / 3lwm / 3po5 / 3thv / 4x0p / 5txm / 5txp / 7d4j … show 5 more
Clinical Trials
- Clinical Trials
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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 3.05 mg/mL ALOGPS logP -0.44 ALOGPS logP -3.8 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 0.9 Chemaxon pKa (Strongest Basic) 4.95 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 238.67 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 93.51 m3·mol-1 Chemaxon Polarizability 36.29 Å3 Chemaxon Number of Rings 3 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 - 0.6798 Blood Brain Barrier + 0.931 Caco-2 permeable - 0.6928 P-glycoprotein substrate Non-substrate 0.6559 P-glycoprotein inhibitor I Non-inhibitor 0.8789 P-glycoprotein inhibitor II Non-inhibitor 0.9357 Renal organic cation transporter Non-inhibitor 0.8885 CYP450 2C9 substrate Non-substrate 0.8886 CYP450 2D6 substrate Non-substrate 0.8206 CYP450 3A4 substrate Non-substrate 0.5672 CYP450 1A2 substrate Non-inhibitor 0.8207 CYP450 2C9 inhibitor Non-inhibitor 0.8358 CYP450 2D6 inhibitor Non-inhibitor 0.8917 CYP450 2C19 inhibitor Non-inhibitor 0.8174 CYP450 3A4 inhibitor Non-inhibitor 0.8305 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8612 Ames test Non AMES toxic 0.5912 Carcinogenicity Non-carcinogens 0.8722 Biodegradation Not ready biodegradable 0.9467 Rat acute toxicity 2.4989 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9208 hERG inhibition (predictor II) Non-inhibitor 0.7203
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-054k-9575100000-42be4427da05e26483ed Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0000900000-aa05f15265d60525c941 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0000900000-b77f4663980eb6c313a4 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0079000000-837aecd1dfcda01f18b1 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-05di-7500900000-ab5b45617ee0c17b4ee9 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0079-0931000000-810394b28de05daa3766 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-056s-9800200000-59862480586032dbd9ea Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 209.9723039 predictedDarkChem Lite v0.1.0 [M-H]- 211.9527039 predictedDarkChem Lite v0.1.0 [M-H]- 210.2885039 predictedDarkChem Lite v0.1.0 [M-H]- 168.91734 predictedDeepCCS 1.0 (2019) [M+H]+ 209.7916039 predictedDarkChem Lite v0.1.0 [M+H]+ 210.4479039 predictedDarkChem Lite v0.1.0 [M+H]+ 210.8108039 predictedDarkChem Lite v0.1.0 [M+H]+ 172.3379 predictedDeepCCS 1.0 (2019) [M+Na]+ 210.0871039 predictedDarkChem Lite v0.1.0 [M+Na]+ 210.8052039 predictedDarkChem Lite v0.1.0 [M+Na]+ 210.1732039 predictedDarkChem Lite v0.1.0 [M+Na]+ 180.90321 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGag-Pol polyprotein
- Kind
- Protein
- Organism
- Not Available
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Zinc ion binding
- Specific Function
- Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
- Gene Name
- gag-pol
- Uniprot ID
- P03366
- Uniprot Name
- Gag-Pol polyprotein
- Molecular Weight
- 163287.51 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
2. DetailsDNA nucleotidylexotransferase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Template-independent DNA polymerase which catalyzes the random addition of deoxynucleoside 5'-triphosphate to the 3'-end of a DNA initiator. One of the in vivo functions of this enzyme is the addition of nucleotides at the junction (N region) of rearranged Ig heavy chain and T-cell receptor gene segments during the maturation of B- and T-cells
- Specific Function
- Dna binding
- Gene Name
- DNTT
- Uniprot ID
- P04053
- Uniprot Name
- DNA nucleotidylexotransferase
- Molecular Weight
- 58535.73 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22