NAV

2'-O-butyl-5-methyluridine

Identification

Generic Name
2'-O-butyl-5-methyluridine
DrugBank Accession Number
DB04587
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 394.3142
Monoisotopic: 394.114116856
Chemical Formula
C14H23N2O9P
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

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 / Tetrahydrofurans / Heteroaromatic compounds / Secondary alcohols
show 7 more
Substituents
Alcohol / Alkyl phosphate / Aromatic heteromonocyclic compound / Azacycle / Dialkyl ether / Ether / Glycosyl compound / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine
show 23 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
WSAMAMLAATZRPR-PRULPYPASA-N
InChI
InChI=1S/C14H23N2O9P/c1-3-4-5-23-11-10(17)9(7-24-26(20,21)22)25-13(11)16-6-8(2)12(18)15-14(16)19/h6,9-11,13,17H,3-5,7H2,1-2H3,(H,15,18,19)(H2,20,21,22)/t9-,10-,11-,13-/m1/s1
IUPAC Name
{[(2R,3R,4R,5R)-4-butoxy-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid
SMILES
CCCCO[C@@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H]1N1C=C(C)C(=O)NC1=O

References

General References
Not Available
PubChem Compound
49866449
PubChem Substance
46505132
ChemSpider
25057502
ZINC
ZINC000058633308
PDBe Ligand
2BT
PDB Entries
1wv5 / 1wv6

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility3.9 mg/mLALOGPS
logP-0.47ALOGPS
logP-0.18Chemaxon
logS-2ALOGPS
pKa (Strongest Acidic)1.23Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area154.86 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity86.42 m3·mol-1Chemaxon
Polarizability36.53 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-002f-2009000000-87c8b42c8b8fb8207b6c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00r2-0953000000-59687e3fa58e9c205f51
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9202000000-84d68dd1b84105b5b815
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0912000000-da68ec935344c6ce33cd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-002f-9421000000-2db93c1e73b086734f84
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-1962000000-19a349a7bcbc11eb8409
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]-176.76942
predicted
DeepCCS 1.0 (2019)
[M+H]+179.165
predicted
DeepCCS 1.0 (2019)
[M+Na]+185.08583
predicted
DeepCCS 1.0 (2019)

Drug created at September 11, 2007 17:48 / Updated at June 12, 2020 16:52