Thymidine 5'-triphosphate
Identification
- Name
- Thymidine 5'-triphosphate
- Accession Number
- DB02452
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Thymidine 5'-triphosphate (DB02452)
- Weight
- Average: 482.1683
Monoisotopic: 481.989262798 - Chemical Formula
- C10H17N2O14P3
- Synonyms
- 2'-deoxythymidine triphosphate
- 5'-TTP
- deoxy-TTP
- dTTP
- pppdT
- Thymidine-5'-triphosphate
Pharmacology
Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:Accelerate your drug discovery research with our fully connected ADMET dataset- Indication
- Not Available
- Contraindications & Blackbox Warnings
Contraindications & Blackbox WarningsWith our commercial data, access important information on dangerous risks, contraindications, and adverse effects.Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UGlucose-1-phosphate thymidylyltransferase Not Available Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) UGlucose-1-phosphate thymidylyltransferase 2 Not Available Shigella flexneri UDNA primase/helicase Not Available Enterobacteria phage T7 UGlucose-1-phosphate thymidylyltransferase Not Available Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720) UThymidine kinase 2, mitochondrial Not Available Humans UThymidine kinase Not Available Ureaplasma parvum serovar 3 (strain ATCC 700970) URibonucleoside-diphosphate reductase 2 subunit alpha Not Available Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720) UThymidine kinase, cytosolic Not Available Humans UAnaerobic ribonucleoside-triphosphate reductase Not Available Enterobacteria phage T4 UThymidylate kinase Not Available Mycobacterium tuberculosis - 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
Reduce medical errorsand improve treatment outcomes with our comprehensive & structured data on drug adverse effects.Reduce medical errors & improve treatment outcomes with our adverse effects data- Toxicity
- Not Available
- Affected organisms
- 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 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 / Hydropyrimidines / Vinylogous amides / Tetrahydrofurans / Heteroaromatic compounds / Ureas / Secondary alcohols / Lactams / Oxacyclic compounds show 5 more
- Substituents
- Alcohol / Alkyl phosphate / Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Lactam / Monoalkyl phosphate / Organic nitrogen compound show 16 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- pyrimidine 2'-deoxyribonucleoside 5'-triphosphate, thymidine phosphate (CHEBI:18077) / Deoxyribonucleotides (C00459)
Chemical Identifiers
- UNII
- QOP4K539MU
- CAS number
- 365-08-2
- InChI Key
- NHVNXKFIZYSCEB-XLPZGREQSA-N
- InChI
- InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
- IUPAC Name
- {[hydroxy({[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}phosphonic acid
- SMILES
- CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)C(=O)NC1=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0001342
- KEGG Compound
- C00459
- PubChem Compound
- 64968
- PubChem Substance
- 46508083
- ChemSpider
- 58493
- BindingDB
- 50164648
- ChEBI
- 18077
- ChEMBL
- CHEMBL363559
- ZINC
- ZINC000008215959
- PDBe Ligand
- TTP
- Wikipedia
- Deoxythymidine_Triphosphate
- PDB Entries
- 1cr1 / 1g2v / 1h79 / 1ig9 / 1iim / 1mc3 / 1mp3 / 1n5j / 1njy / 1oe0 … show 169 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 7.78 mg/mL ALOGPS logP -0.09 ALOGPS logP -2.1 ChemAxon logS -1.8 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 88.03 m3·mol-1 ChemAxon Polarizability 36.6 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 - 0.7735 Blood Brain Barrier + 0.6582 Caco-2 permeable - 0.7847 P-glycoprotein substrate Non-substrate 0.6088 P-glycoprotein inhibitor I Non-inhibitor 0.7734 P-glycoprotein inhibitor II Non-inhibitor 0.9613 Renal organic cation transporter Non-inhibitor 0.9216 CYP450 2C9 substrate Non-substrate 0.6086 CYP450 2D6 substrate Non-substrate 0.8509 CYP450 3A4 substrate Substrate 0.5396 CYP450 1A2 substrate Non-inhibitor 0.8866 CYP450 2C9 inhibitor Non-inhibitor 0.8836 CYP450 2D6 inhibitor Non-inhibitor 0.9093 CYP450 2C19 inhibitor Non-inhibitor 0.8733 CYP450 3A4 inhibitor Non-inhibitor 0.8648 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9163 Ames test Non AMES toxic 0.6137 Carcinogenicity Non-carcinogens 0.8145 Biodegradation Not ready biodegradable 0.5842 Rat acute toxicity 2.3754 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9443 hERG inhibition (predictor II) Non-inhibitor 0.7581
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available MS/MS Spectrum - Quattro_QQQ 10V, Positive LC-MS/MS splash10-001i-0000900000-d176c8e8a9bdb2d457e5 MS/MS Spectrum - Quattro_QQQ 25V, Positive LC-MS/MS splash10-001i-0000900000-d176c8e8a9bdb2d457e5 MS/MS Spectrum - Quattro_QQQ 40V, Positive LC-MS/MS splash10-00di-0900000000-970154df2a1ed9a84a2f Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available 1H NMR Spectrum 1D NMR Not Applicable [1H,13C] 2D NMR Spectrum 2D NMR Not Applicable
Targets
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with our fully connected ADMET & drug target dataset.
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- Kind
- Protein
- Organism
- Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
- Pharmacological action
- Unknown
- General Function
- Nucleotide binding
- Specific Function
- Catalyzes the formation of dTDP-glucose, from dTTP and glucose 1-phosphate, as well as its pyrophosphorolysis.
- Gene Name
- rmlA
- Uniprot ID
- Q9HU22
- Uniprot Name
- Glucose-1-phosphate thymidylyltransferase
- Molecular Weight
- 32456.65 Da
- Kind
- Protein
- Organism
- Shigella flexneri
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Catalyzes the formation of dTDP-glucose, from dTTP and glucose 1-phosphate, as well as its pyrophosphorolysis.
- Gene Name
- rffH
- Uniprot ID
- P61888
- Uniprot Name
- Glucose-1-phosphate thymidylyltransferase 2
- Molecular Weight
- 32734.13 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. [PubMed:17139284]
- 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. [PubMed:17016423]
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
- 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. [PubMed:17016423]
- Kind
- Protein
- Organism
- Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
- Pharmacological action
- Unknown
- General Function
- Magnesium ion binding
- Specific Function
- Catalyzes the formation of dTDP-glucose, from dTTP and glucose 1-phosphate, as well as its pyrophosphorolysis. Is also able to convert non natural substrates such as a wide array of alpha-D-hexopyr...
- Gene Name
- rmlA
- Uniprot ID
- P26393
- Uniprot Name
- Glucose-1-phosphate thymidylyltransferase
- Molecular Weight
- 32453.085 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. [PubMed:17139284]
- 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. [PubMed:17016423]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Thymidine kinase activity
- Specific Function
- Deoxyribonucleoside kinase that phosphorylates thymidine, deoxycytidine, and deoxyuridine. Also phosphorylates anti-viral and anti-cancer nucleoside analogs.
- Gene Name
- TK2
- Uniprot ID
- O00142
- Uniprot Name
- Thymidine kinase 2, mitochondrial
- Molecular Weight
- 31004.53 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. [PubMed:17139284]
- 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. [PubMed:17016423]
- 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. [PubMed:10592235]
- Kind
- Protein
- Organism
- Ureaplasma parvum serovar 3 (strain ATCC 700970)
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Not Available
- Gene Name
- tdk
- Uniprot ID
- Q9PPP5
- Uniprot Name
- Thymidine kinase
- Molecular Weight
- 25366.93 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. [PubMed:17139284]
- 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. [PubMed:17016423]
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
- 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. [PubMed:17016423]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Not Available
- Gene Name
- TK1
- Uniprot ID
- P04183
- Uniprot Name
- Thymidine kinase, cytosolic
- Molecular Weight
- 25468.455 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. [PubMed:17139284]
- 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. [PubMed:17016423]
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
- 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. [PubMed:17016423]
- Kind
- Protein
- Organism
- Mycobacterium tuberculosis
- Pharmacological action
- Unknown
- General Function
- Catalyzes the reversible phosphorylation of deoxythymidine monophosphate (dTMP) to deoxythymidine diphosphate (dTDP), using ATP as its preferred phosphoryl donor. Situated at the junction of both de novo and salvage pathways of deoxythymidine triphosphate (dTTP) synthesis, is essential for DNA synthesis and cellular growth. Has a broad specificity for nucleoside triphosphates, being highly active with ATP or dATP as phosphate donors, and less active with ITP, GTP, CTP and UTP.
- Specific Function
- Atp binding
- Gene Name
- tmk
- Uniprot ID
- P9WKE1
- Uniprot Name
- Thymidylate kinase
- Molecular Weight
- 22634.285 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. [PubMed:17139284]
- 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. [PubMed:17016423]
Drug created on June 13, 2005 13:24 / Updated on July 02, 2020 13:17