dATP
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Identification
- Generic Name
- dATP
- DrugBank Accession Number
- DB03222
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 491.1816
Monoisotopic: 491.000830537 - Chemical Formula
- C10H16N5O12P3
- Synonyms
- 2'-Deoxyadenosine 5'-triphosphate
- Deoxyadenosine 5'-triphosphate
- Deoxyadenosine triphosphate
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAnaerobic ribonucleoside-triphosphate reductase Not Available Enterobacteria phage T4 UProtein RecA Not Available Mycobacterium smegmatis (strain ATCC 700084 / mc(2)155) UProtein RecA Not Available Mycobacterium paratuberculosis (strain ATCC BAA-968 / K-10) UDNA primase/helicase Not Available Enterobacteria phage T7 UDNA polymerase beta Not Available Humans URibonucleoside-diphosphate reductase 2 subunit alpha Not Available Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720) - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as purine 2'-deoxyribonucleoside triphosphates. These are purine nucleotides with triphosphate group linked to the ribose moiety lacking a hydroxyl group at position 2.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Purine nucleotides
- Sub Class
- Purine deoxyribonucleotides
- Direct Parent
- Purine 2'-deoxyribonucleoside triphosphates
- Alternative Parents
- 6-aminopurines / Monoalkyl phosphates / Aminopyrimidines and derivatives / N-substituted imidazoles / Imidolactams / Tetrahydrofurans / Heteroaromatic compounds / Secondary alcohols / Oxacyclic compounds / Azacyclic compounds show 4 more
- Substituents
- 6-aminopurine / Alcohol / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative show 21 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- 2'-deoxyadenosine 5'-phosphate, purine 2'-deoxyribonucleoside 5'-triphosphate (CHEBI:16284) / Deoxyribonucleotides (C00131)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- K8KCC8SH6N
- CAS number
- 1927-31-7
- InChI Key
- SUYVUBYJARFZHO-RRKCRQDMSA-N
- InChI
- InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
- IUPAC Name
- ({[({[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
- SMILES
- NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0001532
- KEGG Compound
- C00131
- PubChem Compound
- 15993
- PubChem Substance
- 46507738
- ChemSpider
- 15194
- BindingDB
- 50118233
- ChEBI
- 16284
- ChEMBL
- CHEMBL335538
- ZINC
- ZINC000008215662
- PDBe Ligand
- DTP
- Wikipedia
- Deoxyadenosine_triphosphate
- PDB Entries
- 1bpe / 1cr2 / 1h7a / 1mo6 / 1peu / 1s0m / 1ubg / 1xjf / 1xjg / 1xjn … show 247 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 3.83 mg/mL ALOGPS logP -0.66 ALOGPS logP -4.5 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 0.9 Chemaxon pKa (Strongest Basic) 4.95 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 13 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 258.9 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 94.3 m3·mol-1 Chemaxon Polarizability 38.06 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 + 0.5149 Blood Brain Barrier + 0.9115 Caco-2 permeable - 0.7041 P-glycoprotein substrate Non-substrate 0.6208 P-glycoprotein inhibitor I Non-inhibitor 0.8487 P-glycoprotein inhibitor II Non-inhibitor 0.9598 Renal organic cation transporter Non-inhibitor 0.9308 CYP450 2C9 substrate Non-substrate 0.8795 CYP450 2D6 substrate Non-substrate 0.8283 CYP450 3A4 substrate Non-substrate 0.5156 CYP450 1A2 substrate Non-inhibitor 0.8745 CYP450 2C9 inhibitor Non-inhibitor 0.8952 CYP450 2D6 inhibitor Non-inhibitor 0.8992 CYP450 2C19 inhibitor Non-inhibitor 0.892 CYP450 3A4 inhibitor Non-inhibitor 0.9258 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9536 Ames test Non AMES toxic 0.7516 Carcinogenicity Non-carcinogens 0.8225 Biodegradation Not ready biodegradable 0.9788 Rat acute toxicity 2.4826 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9508 hERG inhibition (predictor II) Non-inhibitor 0.8201
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 221.0262941 predictedDarkChem Lite v0.1.0 [M-H]- 220.5616941 predictedDarkChem Lite v0.1.0 [M-H]- 155.22398 predictedDeepCCS 1.0 (2019) [M+H]+ 220.3966941 predictedDarkChem Lite v0.1.0 [M+H]+ 221.8466941 predictedDarkChem Lite v0.1.0 [M+H]+ 157.61955 predictedDeepCCS 1.0 (2019) [M+Na]+ 220.2071941 predictedDarkChem Lite v0.1.0 [M+Na]+ 221.3186941 predictedDarkChem Lite v0.1.0 [M+Na]+ 164.73512 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Enterobacteria phage T4
- Pharmacological action
- Unknown
- General Function
- Ribonucleoside-triphosphate reductase activity
- Specific Function
- Not Available
- Gene Name
- NRDD
- Uniprot ID
- P07071
- Uniprot Name
- Anaerobic ribonucleoside-triphosphate reductase
- Molecular Weight
- 67956.19 Da
References
2. DetailsProtein RecA
- Kind
- Protein
- Organism
- Mycobacterium smegmatis (strain ATCC 700084 / mc(2)155)
- Pharmacological action
- Unknown
- General Function
- Single-stranded dna binding
- Specific Function
- Required for homologous recombination (HR) and the bypass of mutagenic DNA lesions (double strand breaks, DSB) by the SOS response. Can catalyze the hydrolysis of ATP in the presence of single-stra...
- Gene Name
- recA
- Uniprot ID
- Q59560
- Uniprot Name
- Protein RecA
- Molecular Weight
- 37300.27 Da
References
3. DetailsProtein RecA
- Kind
- Protein
- Organism
- Mycobacterium paratuberculosis (strain ATCC BAA-968 / K-10)
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- Not Available
- Gene Name
- recA
- Uniprot ID
- P62219
- Uniprot Name
- Protein RecA
- Molecular Weight
- 37464.435 Da
References
4. DetailsDNA primase/helicase
- Kind
- Protein
- Organism
- Enterobacteria phage T7
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Synthesizes short RNA primers for DNA replication. Unwinds the DNA at the replication forks and generates single-stranded DNA for both leading and lagging strand synthesis. The primase synthesizes ...
- Gene Name
- Not Available
- Uniprot ID
- P03692
- Uniprot Name
- DNA primase/helicase
- Molecular Weight
- 62655.005 Da
References
5. DetailsDNA polymerase beta
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Microtubule binding
- Specific Function
- Repair polymerase that plays a key role in base-excision repair. Has 5'-deoxyribose-5-phosphate lyase (dRP lyase) activity that removes the 5' sugar phosphate and also acts as a DNA polymerase that...
- Gene Name
- POLB
- Uniprot ID
- P06746
- Uniprot Name
- DNA polymerase beta
- Molecular Weight
- 38177.34 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]
- Kind
- Protein
- Organism
- Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
- Pharmacological action
- Unknown
- General Function
- Ribonucleoside-diphosphate reductase activity, thioredoxin disulfide as acceptor
- Specific Function
- Provides the precursors necessary for DNA synthesis. Catalyzes the biosynthesis of deoxyribonucleotides from the corresponding ribonucleotides. R1E contains the binding sites for both substrates an...
- Gene Name
- nrdE
- Uniprot ID
- Q08698
- Uniprot Name
- Ribonucleoside-diphosphate reductase 2 subunit alpha
- Molecular Weight
- 80586.595 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52