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2'-O-[1-ethyl-1H-imidazol)] thymidine-5'-monophosphate

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Overview

Structure
DrugBank ID
DB04691
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
2'-O-[1-ethyl-1H-imidazol)] thymidine-5'-monophosphate
DrugBank Accession Number
DB04691
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 432.3224
Monoisotopic: 432.104614802
Chemical Formula
C15H21N4O9P
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available
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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 ribonucleoside monophosphates. These are pyrimidine ribobucleotides with monophosphate group linked to the ribose moiety.
Kingdom
Organic compounds
Super Class
Nucleosides, nucleotides, and analogues
Class
Pyrimidine nucleotides
Sub Class
Pyrimidine ribonucleotides
Direct Parent
Pyrimidine ribonucleoside monophosphates
Alternative Parents
Pentose phosphates / Glycosylamines / Monosaccharide phosphates / Pyrimidones / Hydroxypyrimidines / Monoalkyl phosphates / Hydropyrimidines / N-substituted imidazoles / Tetrahydrofurans / Heteroaromatic compounds
show 8 more
Substituents
Alcohol / Alkyl phosphate / Aromatic heteromonocyclic compound / Azacycle / Azole / Dialkyl ether / Ether / Glycosyl compound / Heteroaromatic compound / Hydrocarbon derivative
show 26 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
imidazoles, pyrimidine ribonucleoside 5'-monophosphate, uridine 5'-phosphate (CHEBI:42261)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
WIDKIMZIZVKQGR-HKUMRIAESA-N
InChI
InChI=1S/C15H21N4O9P/c1-9-6-19(15(22)17-13(9)21)14-12(26-5-4-18-3-2-16-8-18)11(20)10(28-14)7-27-29(23,24)25/h2-3,6,8,10-12,14,20H,4-5,7H2,1H3,(H,17,21,22)(H2,23,24,25)/t10-,11-,12-,14-/m1/s1
IUPAC Name
{[(2R,3R,4R,5R)-3-hydroxy-4-[2-(1H-imidazol-1-yl)ethoxy]-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid
SMILES
CC1=CN([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2OCCN2C=CN=C2)C(=O)NC1=O

References

General References
Not Available
PubChem Compound
49866943
PubChem Substance
46506656
ChemSpider
25059052
ZINC
ZINC000058650408
PDBe Ligand
EIT
PDB Entries
1y84

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
PropertyValueSource
Water Solubility1.99 mg/mLALOGPS
logP-1.1ALOGPS
logP-3.4Chemaxon
logS-2.3ALOGPS
pKa (Strongest Acidic)1.23Chemaxon
pKa (Strongest Basic)6.69Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area172.68 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity94.49 m3·mol-1Chemaxon
Polarizability38.38 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-057r-1293000000-ae55b68deaeee9e59bae
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0059-9105700000-7fe47aed06b8bc0c89a0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-2190000000-5091f7c4d6c30f4f0e3e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004l-9100000000-dcf2a2bc6b4be88cb01d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a59-3592100000-75ba57ea76aaf508b35f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9403100000-80209d5e802ec8ef2210
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-176.97626
predicted
DeepCCS 1.0 (2019)
[M+H]+179.07628
predicted
DeepCCS 1.0 (2019)
[M+Na]+184.98878
predicted
DeepCCS 1.0 (2019)

Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52