5-Iodo-2'-Deoxyuridine-5'-Monophosphate
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Identification
- Generic Name
- 5-Iodo-2'-Deoxyuridine-5'-Monophosphate
- DrugBank Accession Number
- DB02324
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 434.0784
Monoisotopic: 433.937595302 - Chemical Formula
- C9H12IN2O8P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UThymidine kinase substrateHHV-1 - 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 monophosphates. These are pyrimidine nucleotides with a monophosphate 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 monophosphates
- Alternative Parents
- Pyrimidones / Halopyrimidines / Monoalkyl phosphates / Aryl iodides / Hydropyrimidines / Vinylogous amides / Tetrahydrofurans / Heteroaromatic compounds / Ureas / Secondary alcohols show 8 more
- Substituents
- Alcohol / Alkyl phosphate / Aromatic heteromonocyclic compound / Aryl halide / Aryl iodide / Azacycle / Halopyrimidine / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine show 21 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
- WXFYBFRZROJDLL-RRKCRQDMSA-N
- InChI
- InChI=1S/C9H12IN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1
- IUPAC Name
- {[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid
- SMILES
- [H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP(O)(O)=O)N1C=C(I)C(=O)NC1=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1a31 / 1a6y / 1ais / 1bf4 / 1ckt / 1ga5 / 1jj6 / 1jj8 / 1k4s / 1k61 … show 35 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 7.24 mg/mL ALOGPS logP -0.65 ALOGPS logP -0.65 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 1.23 Chemaxon pKa (Strongest Basic) -3.2 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 145.63 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 75.28 m3·mol-1 Chemaxon Polarizability 30.48 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 - 0.9243 Blood Brain Barrier + 0.7292 Caco-2 permeable - 0.78 P-glycoprotein substrate Non-substrate 0.6883 P-glycoprotein inhibitor I Non-inhibitor 0.7616 P-glycoprotein inhibitor II Non-inhibitor 0.9469 Renal organic cation transporter Non-inhibitor 0.9029 CYP450 2C9 substrate Non-substrate 0.741 CYP450 2D6 substrate Non-substrate 0.8385 CYP450 3A4 substrate Substrate 0.5162 CYP450 1A2 substrate Non-inhibitor 0.8017 CYP450 2C9 inhibitor Non-inhibitor 0.8197 CYP450 2D6 inhibitor Non-inhibitor 0.8859 CYP450 2C19 inhibitor Non-inhibitor 0.7838 CYP450 3A4 inhibitor Non-inhibitor 0.7596 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8033 Ames test Non AMES toxic 0.6168 Carcinogenicity Non-carcinogens 0.7935 Biodegradation Not ready biodegradable 0.9649 Rat acute toxicity 2.4165 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9427 hERG inhibition (predictor II) Non-inhibitor 0.7412
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-9220000000-d95b7a0a070a092d01c0 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0019-0027900000-2cc0ecd9e4513ce09534 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-2000900000-bb8e89c6ece3bdce61ef Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000j-8191100000-96b494b44758753a7e4e Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000100000-d146187a0280c496c337 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-1290000000-c7a72e77220c62fafa86 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004j-9010000000-0430c1342a700d816bf8 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]- 171.39659 predictedDeepCCS 1.0 (2019) [M+H]+ 173.79271 predictedDeepCCS 1.0 (2019) [M+Na]+ 180.18509 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsThymidine kinase
- Kind
- Protein
- Organism
- HHV-1
- Pharmacological action
- Unknown
- Actions
- Substrate
- General Function
- Thymidine kinase activity
- Specific Function
- In latent infection, may allow the virus to be reactivated and to grow in cells lacking a high concentration of phosphorylated nucleic acid precursors, such as nerve cells that do not replicate the...
- Gene Name
- TK
- Uniprot ID
- Q9QNF7
- Uniprot Name
- Thymidine kinase
- Molecular Weight
- 40896.475 Da
References
- Wild K, Bohner T, Folkers G, Schulz GE: The structures of thymidine kinase from herpes simplex virus type 1 in complex with substrates and a substrate analogue. Protein Sci. 1997 Oct;6(10):2097-106. [Article]
Drug created at June 13, 2005 13:24 / Updated at April 30, 2023 10:33