Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Deoxyuridine-5'-Triphosphate
- DrugBank Accession Number
- DB02333
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Deoxyuridine-5'-Triphosphate (DB02333)
- Weight
- Average: 468.1417
Monoisotopic: 467.973612734 - Chemical Formula
- C9H15N2O14P3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism USeptum formation protein Maf Not Available Bacillus subtilis (strain 168) UPol polyprotein Not Available FIV UDeoxycytidine triphosphate deaminase Not Available Escherichia coli (strain K12) UDeoxyuridine 5'-triphosphate nucleotidohydrolase Not Available Mycobacterium tuberculosis UDeoxyuridine 5'-triphosphate nucleotidohydrolase Not Available Escherichia 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
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 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
- External Links
- 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 10 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 8.63 mg/mL ALOGPS logP -0.12 ALOGPS logP -2.5 Chemaxon logS -1.7 ALOGPS pKa (Strongest Acidic) 0.9 Chemaxon pKa (Strongest Basic) -3.2 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 238.69 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 83.67 m3·mol-1 Chemaxon Polarizability 34.62 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.855 Blood Brain Barrier + 0.7879 Caco-2 permeable - 0.7855 P-glycoprotein substrate Non-substrate 0.6847 P-glycoprotein inhibitor I Non-inhibitor 0.776 P-glycoprotein inhibitor II Non-inhibitor 0.9322 Renal organic cation transporter Non-inhibitor 0.912 CYP450 2C9 substrate Non-substrate 0.6906 CYP450 2D6 substrate Non-substrate 0.849 CYP450 3A4 substrate Substrate 0.506 CYP450 1A2 substrate Non-inhibitor 0.8865 CYP450 2C9 inhibitor Non-inhibitor 0.8883 CYP450 2D6 inhibitor Non-inhibitor 0.9113 CYP450 2C19 inhibitor Non-inhibitor 0.8724 CYP450 3A4 inhibitor Non-inhibitor 0.847 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.923 Ames test Non AMES toxic 0.5733 Carcinogenicity Non-carcinogens 0.8324 Biodegradation Ready biodegradable 0.5184 Rat acute toxicity 2.3458 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9514 hERG inhibition (predictor II) Non-inhibitor 0.7652
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4j-8963100000-15f9b7594aa45581dcc0 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0301900000-c12897d1d820d47905fc Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0100900000-d2fd0b0f1c43e56123fd Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0895100000-63460ace3bae61c53ab7 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9604500000-7405e1d66adaa25c0d0b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9400000000-2284520fc7e2487a4acd Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-07vr-0941000000-cf4ffbf127ec99dbfe48 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]- 210.1439766 predictedDarkChem Lite v0.1.0 [M-H]- 143.38968 predictedDeepCCS 1.0 (2019) [M+H]+ 210.8167766 predictedDarkChem Lite v0.1.0 [M+H]+ 146.5844 predictedDeepCCS 1.0 (2019) [M+Na]+ 208.4749766 predictedDarkChem Lite v0.1.0 [M+Na]+ 153.94354 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Bacillus subtilis (strain 168)
- Pharmacological action
- Unknown
- General Function
- Nucleoside triphosphate pyrophosphatase that hydrolyzes dTTP and UTP. Can also hydrolyze CTP and the modified nucleotides pseudo-UTP, 5-methyl-CTP (m(5)CTP) and 5-methyl-UTP (m(5)UTP) (PubMed:24210219). May have a dual role in cell division arrest and in preventing the incorporation of modified nucleotides into cellular nucleic acids (PubMed:24210219).
- Specific Function
- dTTP diphosphatase activity
- Gene Name
- maf
- Uniprot ID
- Q02169
- Uniprot Name
- Septum formation protein Maf
- Molecular Weight
- 21295.18 Da
References
- Kind
- Protein
- Organism
- FIV
- Pharmacological action
- Unknown
- General 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 transcriptase.
- Specific Function
- aspartic-type endopeptidase activity
- Gene Name
- pol
- Uniprot ID
- P16088
- Uniprot Name
- Pol polyprotein
- Molecular Weight
- 127493.025 Da
References
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Catalyzes the deamination of dCTP to dUTP.
- Specific Function
- dCTP deaminase activity
- Gene Name
- dcd
- Uniprot ID
- P28248
- Uniprot Name
- Deoxycytidine triphosphate deaminase
- Molecular Weight
- 21249.0 Da
References
- 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
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- 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
- P06968
- Uniprot Name
- Deoxyuridine 5'-triphosphate nucleotidohydrolase
- Molecular Weight
- 16155.34 Da
References
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:15