2',5'-Dideoxyuridine
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Identification
- Generic Name
- 2',5'-Dideoxyuridine
- DrugBank Accession Number
- DB03274
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 212.2026
Monoisotopic: 212.079706882 - Chemical Formula
- C9H12N2O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UThymidylate synthase 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 2',5'-dideoxyribonucleosides. These are nucleosides characterized by a purine or pyrimidine base, which is N-linked to a 2',5'-dideoxyribose moiety.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- 2',5'-dideoxyribonucleosides
- Sub Class
- Not Available
- Direct Parent
- 2',5'-dideoxyribonucleosides
- Alternative Parents
- Pyrimidones / Hydropyrimidines / Vinylogous amides / Tetrahydrofurans / Heteroaromatic compounds / Ureas / Secondary alcohols / Lactams / Oxacyclic compounds / Azacyclic compounds show 4 more
- Substituents
- 2',5'-dideoxyribonucleoside / Alcohol / Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Lactam / Organic nitrogen compound / Organic oxide show 12 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 35959-50-3
- InChI Key
- FDCFKLBIAIKUKB-GKROBHDKSA-N
- InChI
- InChI=1S/C9H12N2O4/c1-5-6(12)4-8(15-5)11-3-2-7(13)10-9(11)14/h2-3,5-6,8,12H,4H2,1H3,(H,10,13,14)/t5-,6+,8-/m1/s1
- IUPAC Name
- 1-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
- SMILES
- [H]N1C(=O)C=CN([C@H]2C[C@H](O)[C@@H](C)O2)C1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 444320
- PubChem Substance
- 46507731
- ChemSpider
- 392289
- ZINC
- ZINC000003870698
- PDBe Ligand
- DDU
- PDB Entries
- 1aob / 1ddu
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 logP -0.47 Chemaxon pKa (Strongest Acidic) 9.71 Chemaxon pKa (Strongest Basic) -3.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 78.87 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 49.51 m3·mol-1 Chemaxon Polarizability 19.96 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9645 Blood Brain Barrier + 0.7049 Caco-2 permeable - 0.7324 P-glycoprotein substrate Non-substrate 0.6278 P-glycoprotein inhibitor I Non-inhibitor 0.8847 P-glycoprotein inhibitor II Non-inhibitor 0.8712 Renal organic cation transporter Non-inhibitor 0.9155 CYP450 2C9 substrate Non-substrate 0.6595 CYP450 2D6 substrate Non-substrate 0.8853 CYP450 3A4 substrate Non-substrate 0.5232 CYP450 1A2 substrate Non-inhibitor 0.9404 CYP450 2C9 inhibitor Non-inhibitor 0.8341 CYP450 2D6 inhibitor Non-inhibitor 0.9386 CYP450 2C19 inhibitor Non-inhibitor 0.8522 CYP450 3A4 inhibitor Non-inhibitor 0.9693 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9471 Ames test Non AMES toxic 0.815 Carcinogenicity Non-carcinogens 0.8221 Biodegradation Not ready biodegradable 0.5665 Rat acute toxicity 2.0676 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9783 hERG inhibition (predictor II) Non-inhibitor 0.9408
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00mo-8900000000-eae3f9dd0349418d1864 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-7910000000-4c000fab182e93ee503c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03du-2930000000-ad9a3f7b7a0ae2a0c156 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9700000000-5022d325d75c01cd15f8 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0233-9100000000-dc08a28c3a8a8d3b039d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00r7-9100000000-eaee2a64148856747d4e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-4900000000-a358262fd1629bcb67fa 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]- 154.3020065 predictedDarkChem Lite v0.1.0 [M-H]- 144.80074 predictedDeepCCS 1.0 (2019) [M+H]+ 154.1404065 predictedDarkChem Lite v0.1.0 [M+H]+ 147.1664 predictedDeepCCS 1.0 (2019) [M+Na]+ 154.6813065 predictedDarkChem Lite v0.1.0 [M+Na]+ 153.00131 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsThymidylate synthase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Thymidylate synthase activity
- Specific Function
- Provides the sole de novo source of dTMP for DNA biosynthesis. This protein also binds to its mRNA thus repressing its own translation.
- Gene Name
- thyA
- Uniprot ID
- P0A884
- Uniprot Name
- Thymidylate synthase
- Molecular Weight
- 30479.475 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52