dATP

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
TargetActionsOrganism
UAnaerobic ribonucleoside-triphosphate reductaseNot AvailableEnterobacteria phage T4
UProtein RecANot AvailableMycobacterium smegmatis (strain ATCC 700084 / mc(2)155)
UProtein RecANot AvailableMycobacterium paratuberculosis (strain ATCC BAA-968 / K-10)
UDNA primase/helicaseNot AvailableEnterobacteria phage T7
UDNA polymerase betaNot AvailableHumans
URibonucleoside-diphosphate reductase 2 subunit alphaNot AvailableSalmonella 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
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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
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 246 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 Solubility3.83 mg/mLALOGPS
logP-0.66ALOGPS
logP-4.5Chemaxon
logS-2.1ALOGPS
pKa (Strongest Acidic)0.9Chemaxon
pKa (Strongest Basic)4.95Chemaxon
Physiological Charge-4Chemaxon
Hydrogen Acceptor Count13Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area258.9 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity94.3 m3·mol-1Chemaxon
Polarizability38.06 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.5149
Blood Brain Barrier+0.9115
Caco-2 permeable-0.7041
P-glycoprotein substrateNon-substrate0.6208
P-glycoprotein inhibitor INon-inhibitor0.8487
P-glycoprotein inhibitor IINon-inhibitor0.9598
Renal organic cation transporterNon-inhibitor0.9308
CYP450 2C9 substrateNon-substrate0.8795
CYP450 2D6 substrateNon-substrate0.8283
CYP450 3A4 substrateNon-substrate0.5156
CYP450 1A2 substrateNon-inhibitor0.8745
CYP450 2C9 inhibitorNon-inhibitor0.8952
CYP450 2D6 inhibitorNon-inhibitor0.8992
CYP450 2C19 inhibitorNon-inhibitor0.892
CYP450 3A4 inhibitorNon-inhibitor0.9258
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9536
Ames testNon AMES toxic0.7516
CarcinogenicityNon-carcinogens0.8225
BiodegradationNot ready biodegradable0.9788
Rat acute toxicity2.4826 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9508
hERG inhibition (predictor II)Non-inhibitor0.8201
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-MSsplash10-002e-9843300000-a8d959008963a6e8a26c
MS/MS Spectrum - Quattro_QQQ 10V, PositiveLC-MS/MSsplash10-000f-0800900000-fa3d4e7a131ac1b4c8e7
MS/MS Spectrum - Quattro_QQQ 25V, PositiveLC-MS/MSsplash10-000i-1900000000-91f17c669f5b4e231613
MS/MS Spectrum - Quattro_QQQ 40V, PositiveLC-MS/MSsplash10-000i-2900000000-66cc97431dd4c6ef5edb
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0001900000-edf87698d094cfb53a81
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0100900000-827cee72cd5b4a492cd0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001r-0954100000-20cb8a17d72921d58d35
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-056r-9801400000-3f4ebf02070ecb2b10c5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0016-0932000000-e616f41d0ede0349fc40
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9200200000-d1a983af8f066d3a0add
1H NMR Spectrum1D NMRNot Applicable
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-221.0262941
predicted
DarkChem Lite v0.1.0
[M-H]-220.5616941
predicted
DarkChem Lite v0.1.0
[M-H]-155.22398
predicted
DeepCCS 1.0 (2019)
[M+H]+220.3966941
predicted
DarkChem Lite v0.1.0
[M+H]+221.8466941
predicted
DarkChem Lite v0.1.0
[M+H]+157.61955
predicted
DeepCCS 1.0 (2019)
[M+Na]+220.2071941
predicted
DarkChem Lite v0.1.0
[M+Na]+221.3186941
predicted
DarkChem Lite v0.1.0
[M+Na]+164.73512
predicted
DeepCCS 1.0 (2019)

Targets

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insights and accelerate drug research.
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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
  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]
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
  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]
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
  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]
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
  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]
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
  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]
  3. 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
  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