Pseudouridine-5'-Monophosphate

Identification

Name
Pseudouridine-5'-Monophosphate
Accession Number
DB03829  (EXPT02677)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 324.1813
Monoisotopic: 324.035866536
Chemical Formula
C9H13N2O9P
InChI Key
MOBMOJGXNHLLIR-GBNDHIKLSA-N
InChI
InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1
IUPAC Name
{[(2R,3S,4R,5S)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
SMILES
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)C1=CNC(=O)NC1=O

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0001271
KEGG Compound
C01168
PubChem Compound
439424
PubChem Substance
46505814
ChemSpider
388535
ChEBI
18116
ZINC
ZINC000004095566
PDBe Ligand
PSU
PDB Entries
1asy / 1asz / 1b23 / 1bzt / 1bzu / 1c0a / 1c2w / 1efw / 1eg0 / 1ehz
show 405 more

Clinical Trials

Clinical Trials
Not Available

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 Solubility7.51 mg/mLALOGPS
logP-1.9ALOGPS
logP-3.2ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)1.23ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area174.65 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity63.31 m3·mol-1ChemAxon
Polarizability26.32 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.8641
Blood Brain Barrier+0.8331
Caco-2 permeable-0.7456
P-glycoprotein substrateNon-substrate0.7274
P-glycoprotein inhibitor INon-inhibitor0.9125
P-glycoprotein inhibitor IINon-inhibitor0.9954
Renal organic cation transporterNon-inhibitor0.9395
CYP450 2C9 substrateNon-substrate0.7214
CYP450 2D6 substrateNon-substrate0.827
CYP450 3A4 substrateNon-substrate0.5702
CYP450 1A2 substrateNon-inhibitor0.785
CYP450 2C9 inhibitorNon-inhibitor0.8808
CYP450 2D6 inhibitorNon-inhibitor0.9059
CYP450 2C19 inhibitorNon-inhibitor0.8521
CYP450 3A4 inhibitorNon-inhibitor0.8452
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9266
Ames testNon AMES toxic0.7874
CarcinogenicityNon-carcinogens0.8969
BiodegradationNot ready biodegradable0.558
Rat acute toxicity2.2674 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9841
hERG inhibition (predictor II)Non-inhibitor0.8585
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0669000000-0b19df9acf8df54d0c28
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004j-4493000000-38400e5991956cb67184
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000l-3900000000-ebfc1c181ae3a767f1d5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0096-9022000000-61eca04124385371e070
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004l-9000000000-d8f1a9a373cb543c5a50
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-7662d761a5f16134b340

Taxonomy

Description
This compound belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Pentose phosphates
Alternative Parents
Nucleoside and nucleotide analogues / C-glycosyl compounds / Monosaccharide phosphates / Monoalkyl phosphates / Pyrimidones / Hydropyrimidines / Tetrahydrofurans / Heteroaromatic compounds / Vinylogous amides / Ureas
show 10 more
Substituents
1,2-diol / Alcohol / Alkyl phosphate / Aromatic heteromonocyclic compound / Azacycle / C-glycosyl compound / Dialkyl ether / Ether / Glycosyl compound / Heteroaromatic compound
show 21 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
C-nucleoside phosphate (CHEBI:18116)

Drug created on June 13, 2005 07:24 / Updated on June 12, 2020 10:52

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