Identification
- Generic Name
- THYMIDINE-5'-THIOPHOSPHATE
- DrugBank Accession Number
- DB08432
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for THYMIDINE-5'-THIOPHOSPHATE (DB08432)
- Weight
- Average: 338.274
Monoisotopic: 338.033758046 - Chemical Formula
- C10H15N2O7PS
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDNA polymerase I 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.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'-deoxyribonucleosides. These are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at position 2.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Pyrimidine nucleosides
- Sub Class
- Pyrimidine 2'-deoxyribonucleosides
- Direct Parent
- Pyrimidine 2'-deoxyribonucleosides
- Alternative Parents
- Pyrimidones / Thiophosphate monoesters / Hydropyrimidines / Vinylogous amides / Tetrahydrofurans / Heteroaromatic compounds / Ureas / Secondary alcohols / Lactams / Oxacyclic compounds show 5 more
- Substituents
- Alcohol / Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Lactam / Organic nitrogen compound / Organic oxide / Organic oxygen compound show 15 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- OJRKJKYGUAALCJ-XLPZGREQSA-N
- InChI
- InChI=1S/C10H15N2O7PS/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(19-8)4-18-20(16,17)21/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,21)/t6-,7+,8+/m0/s1
- IUPAC Name
- {[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonothioic acid
- SMILES
- [H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP(O)(O)=S)N1C=C(C)C(=O)NC1=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1krp / 1ksp / 219d / 6lff / 6u6z / 6vrd / 6ycs / 7n3y / 7zvn / 7zvx … show 1 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 3.01 mg/mL ALOGPS logP -0.58 ALOGPS logP -0.35 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 1.82 Chemaxon pKa (Strongest Basic) -3.2 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 128.56 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 74.28 m3·mol-1 Chemaxon Polarizability 29.86 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.589 Blood Brain Barrier + 0.6984 Caco-2 permeable - 0.7317 P-glycoprotein substrate Non-substrate 0.6969 P-glycoprotein inhibitor I Non-inhibitor 0.7402 P-glycoprotein inhibitor II Non-inhibitor 0.9898 Renal organic cation transporter Non-inhibitor 0.9178 CYP450 2C9 substrate Non-substrate 0.5423 CYP450 2D6 substrate Non-substrate 0.8293 CYP450 3A4 substrate Substrate 0.5198 CYP450 1A2 substrate Non-inhibitor 0.834 CYP450 2C9 inhibitor Non-inhibitor 0.7848 CYP450 2D6 inhibitor Non-inhibitor 0.8898 CYP450 2C19 inhibitor Non-inhibitor 0.804 CYP450 3A4 inhibitor Non-inhibitor 0.5862 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8954 Ames test Non AMES toxic 0.6157 Carcinogenicity Non-carcinogens 0.7199 Biodegradation Not ready biodegradable 0.8046 Rat acute toxicity 2.4921 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9589 hERG inhibition (predictor II) Non-inhibitor 0.7528
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available 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
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Dna-directed dna polymerase activity
- Specific Function
- In addition to polymerase activity, this DNA polymerase exhibits 3' to 5' and 5' to 3' exonuclease activity. It is able to utilize nicked circular duplex DNA as a template and can unwind the parent...
- Gene Name
- polA
- Uniprot ID
- P00582
- Uniprot Name
- DNA polymerase I
- Molecular Weight
- 103117.145 Da
References
- 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]
Drug created at September 15, 2010 21:31 / Updated at June 12, 2020 16:52