NAV

Deoxyuridine-5'-Triphosphate

Identification

Generic Name
Deoxyuridine-5'-Triphosphate
DrugBank Accession Number
DB02333
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 468.1417
Monoisotopic: 467.973612734
Chemical Formula
C9H15N2O14P3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
USeptum formation protein MafNot AvailableBacillus subtilis (strain 168)
UPol polyproteinNot AvailableFIV
UDeoxycytidine triphosphate deaminaseNot AvailableEscherichia coli (strain K12)
UDeoxyuridine 5'-triphosphate nucleotidohydrolaseNot AvailableMycobacterium tuberculosis
UDeoxyuridine 5'-triphosphate nucleotidohydrolaseNot AvailableEscherichia coli (strain K12)
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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleoside triphosphates. These are pyrimidine nucleotides with a triphosphate group linked to the ribose moiety lacking a hydroxyl group at position 2.
Kingdom
Organic compounds
Super Class
Nucleosides, nucleotides, and analogues
Class
Pyrimidine nucleotides
Sub Class
Pyrimidine deoxyribonucleotides
Direct Parent
Pyrimidine 2'-deoxyribonucleoside triphosphates
Alternative Parents
Pyrimidones / Monoalkyl phosphates / Hydroxypyrimidines / Hydropyrimidines / Tetrahydrofurans / Heteroaromatic compounds / Secondary alcohols / Oxacyclic compounds / Azacyclic compounds / Organopnictogen compounds
show 3 more
Substituents
Alcohol / Alkyl phosphate / Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Hydroxypyrimidine / Monoalkyl phosphate / Organic nitrogen compound
show 14 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
pyrimidine 2'-deoxyribonucleoside 5'-triphosphate, deoxyuridine phosphate (CHEBI:17625) / Deoxyribonucleotides (C00460)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
AHCYMLUZIRLXAA-SHYZEUOFSA-N
InChI
InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
IUPAC Name
({[({[(2R,3S,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
SMILES
O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=CC(=O)NC1=O

References

General References
Not Available
Human Metabolome Database
HMDB0001191
KEGG Compound
C00460
PubChem Compound
65070
PubChem Substance
46504646
ChemSpider
58580
BindingDB
50205416
ChEBI
17625
ChEMBL
CHEMBL374361
ZINC
ZINC000008215971
PDBe Ligand
DUT
PDB Entries
1exc / 1f7q / 1pkj / 1sm8 / 1smc / 1syl / 1xs1 / 1xs6 / 2nom / 2nvq …
show 8 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 Solubility8.63 mg/mLALOGPS
logP-0.12ALOGPS
logP-2.5Chemaxon
logS-1.7ALOGPS
pKa (Strongest Acidic)0.9Chemaxon
pKa (Strongest Basic)-3.2Chemaxon
Physiological Charge-4Chemaxon
Hydrogen Acceptor Count11Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area238.69 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity83.67 m3·mol-1Chemaxon
Polarizability34.62 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.855
Blood Brain Barrier+0.7879
Caco-2 permeable-0.7855
P-glycoprotein substrateNon-substrate0.6847
P-glycoprotein inhibitor INon-inhibitor0.776
P-glycoprotein inhibitor IINon-inhibitor0.9322
Renal organic cation transporterNon-inhibitor0.912
CYP450 2C9 substrateNon-substrate0.6906
CYP450 2D6 substrateNon-substrate0.849
CYP450 3A4 substrateSubstrate0.506
CYP450 1A2 substrateNon-inhibitor0.8865
CYP450 2C9 inhibitorNon-inhibitor0.8883
CYP450 2D6 inhibitorNon-inhibitor0.9113
CYP450 2C19 inhibitorNon-inhibitor0.8724
CYP450 3A4 inhibitorNon-inhibitor0.847
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.923
Ames testNon AMES toxic0.5733
CarcinogenicityNon-carcinogens0.8324
BiodegradationReady biodegradable0.5184
Rat acute toxicity2.3458 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9514
hERG inhibition (predictor II)Non-inhibitor0.7652
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-MSsplash10-0a4j-8963100000-15f9b7594aa45581dcc0
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0301900000-c12897d1d820d47905fc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0100900000-d2fd0b0f1c43e56123fd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0895100000-63460ace3bae61c53ab7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9604500000-7405e1d66adaa25c0d0b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9400000000-2284520fc7e2487a4acd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-07vr-0941000000-cf4ffbf127ec99dbfe48
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-210.1439766
predicted
DarkChem Lite v0.1.0
[M-H]-143.38968
predicted
DeepCCS 1.0 (2019)
[M+H]+210.8167766
predicted
DarkChem Lite v0.1.0
[M+H]+146.5844
predicted
DeepCCS 1.0 (2019)
[M+Na]+208.4749766
predicted
DarkChem Lite v0.1.0
[M+Na]+153.94354
predicted
DeepCCS 1.0 (2019)

Targets

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insights and accelerate drug research.
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Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
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Details1. Septum formation protein Maf
Kind
Protein
Organism
Bacillus subtilis (strain 168)
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Involved in septum formation.
Gene Name
maf
Uniprot ID
Q02169
Uniprot Name
Septum formation protein Maf
Molecular Weight
21295.18 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]
Details2. Pol polyprotein
Kind
Protein
Organism
FIV
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
During replicative cycle of retroviruses, the reverse-transcribed viral DNA is integrated into the host chromosome by the viral integrase enzyme. RNase H activity is associated with the reverse tra...
Gene Name
pol
Uniprot ID
P16088
Uniprot Name
Pol polyprotein
Molecular Weight
127493.025 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]
Details3. Deoxycytidine triphosphate deaminase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Dctp deaminase activity
Specific Function
Not Available
Gene Name
dcd
Uniprot ID
P28248
Uniprot Name
Deoxycytidine triphosphate deaminase
Molecular Weight
21249.0 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]
Details4. Deoxyuridine 5'-triphosphate nucleotidohydrolase
Kind
Protein
Organism
Mycobacterium tuberculosis
Pharmacological action
Unknown
General Function
This enzyme is involved in nucleotide metabolism: it produces dUMP, the immediate precursor of thymidine nucleotides and it decreases the intracellular concentration of dUTP so that uracil cannot be incorporated into DNA.
Specific Function
Dutp diphosphatase activity
Gene Name
dut
Uniprot ID
P9WNS5
Uniprot Name
Deoxyuridine 5'-triphosphate nucleotidohydrolase
Molecular Weight
15802.815 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]
Details5. Deoxyuridine 5'-triphosphate nucleotidohydrolase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Magnesium ion binding
Specific Function
This enzyme is involved in nucleotide metabolism: it produces dUMP, the immediate precursor of thymidine nucleotides and it decreases the intracellular concentration of dUTP so that uracil cannot b...
Gene Name
dut
Uniprot ID
P06968
Uniprot Name
Deoxyuridine 5'-triphosphate nucleotidohydrolase
Molecular Weight
16155.34 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]

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:15