Pseudouridine-5'-Monophosphate
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Identification
- Generic Name
- Pseudouridine-5'-Monophosphate
- DrugBank Accession Number
- DB03829
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 324.1813
Monoisotopic: 324.035866536 - Chemical Formula
- C9H13N2O9P
- Synonyms
- Not Available
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
- 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 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)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 88NC65Q5EZ
- CAS number
- Not Available
- 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
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 719 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 7.51 mg/mL ALOGPS logP -1.9 ALOGPS logP -3.2 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 1.23 Chemaxon pKa (Strongest Basic) -3.6 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 174.65 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 63.31 m3·mol-1 Chemaxon Polarizability 26.32 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.8641 Blood Brain Barrier + 0.8331 Caco-2 permeable - 0.7456 P-glycoprotein substrate Non-substrate 0.7274 P-glycoprotein inhibitor I Non-inhibitor 0.9125 P-glycoprotein inhibitor II Non-inhibitor 0.9954 Renal organic cation transporter Non-inhibitor 0.9395 CYP450 2C9 substrate Non-substrate 0.7214 CYP450 2D6 substrate Non-substrate 0.827 CYP450 3A4 substrate Non-substrate 0.5702 CYP450 1A2 substrate Non-inhibitor 0.785 CYP450 2C9 inhibitor Non-inhibitor 0.8808 CYP450 2D6 inhibitor Non-inhibitor 0.9059 CYP450 2C19 inhibitor Non-inhibitor 0.8521 CYP450 3A4 inhibitor Non-inhibitor 0.8452 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9266 Ames test Non AMES toxic 0.7874 Carcinogenicity Non-carcinogens 0.8969 Biodegradation Not ready biodegradable 0.558 Rat acute toxicity 2.2674 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9841 hERG inhibition (predictor II) Non-inhibitor 0.8585
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0092-7921000000-3b484f48c79da75d22b9 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a6r-0092000000-d0c5bd1ed0533a0f4b4c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-9002000000-54a071ed0d6d166e3b10 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-056r-1890000000-bd31a97de480a7201822 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-177256aadc387d9ad236 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9100000000-e21e5fc54c3415386e29 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0bvl-1900000000-16b46a8c034e1e4da1a4 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]- 181.0048743 predictedDarkChem Lite v0.1.0 [M-H]- 166.49925 predictedDeepCCS 1.0 (2019) [M+H]+ 180.9999743 predictedDarkChem Lite v0.1.0 [M+H]+ 168.85722 predictedDeepCCS 1.0 (2019) [M+Na]+ 180.4941743 predictedDarkChem Lite v0.1.0 [M+Na]+ 175.2125 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52