5-methyl-2'-deoxypseudouridine
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Identification
- Generic Name
- 5-methyl-2'-deoxypseudouridine
- DrugBank Accession Number
- DB03763
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 242.2286
Monoisotopic: 242.090271568 - Chemical Formula
- C10H14N2O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UNucleoside deoxyribosyltransferase Not Available Lactobacillus leichmannii - 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 nucleoside and nucleotide analogues. These are analogues of nucleosides and nucleotides. These include phosphonated nucleosides, C-glycosylated nucleoside bases, analogues where the sugar unit is a pyranose, and carbocyclic nucleosides, among others.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Nucleoside and nucleotide analogues
- Sub Class
- Not Available
- Direct Parent
- Nucleoside and nucleotide analogues
- Alternative Parents
- C-glycosyl compounds / Pyrimidones / Hydropyrimidines / Vinylogous amides / Tetrahydrofurans / Heteroaromatic compounds / Ureas / Secondary alcohols / Lactams / Azacyclic compounds show 7 more
- Substituents
- Alcohol / Aromatic heteromonocyclic compound / Azacycle / C-glycosyl compound / Dialkyl ether / Ether / Glycosyl compound / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine show 16 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 65358-15-8
- InChI Key
- AMDJRICBYOAHBZ-XLPZGREQSA-N
- InChI
- InChI=1S/C10H14N2O5/c1-12-3-5(9(15)11-10(12)16)7-2-6(14)8(4-13)17-7/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
- IUPAC Name
- 5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
- SMILES
- CN1C=C([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1f8y
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 68.0 mg/mL ALOGPS logP -1.2 ALOGPS logP -2.2 Chemaxon logS -0.55 ALOGPS pKa (Strongest Acidic) 9.65 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 99.1 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 56.24 m3·mol-1 Chemaxon Polarizability 23.22 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 + 0.9653 Blood Brain Barrier + 0.6541 Caco-2 permeable - 0.8376 P-glycoprotein substrate Non-substrate 0.6565 P-glycoprotein inhibitor I Non-inhibitor 0.8897 P-glycoprotein inhibitor II Non-inhibitor 0.9195 Renal organic cation transporter Non-inhibitor 0.9157 CYP450 2C9 substrate Non-substrate 0.7336 CYP450 2D6 substrate Non-substrate 0.8741 CYP450 3A4 substrate Non-substrate 0.5488 CYP450 1A2 substrate Non-inhibitor 0.8861 CYP450 2C9 inhibitor Non-inhibitor 0.9224 CYP450 2D6 inhibitor Non-inhibitor 0.9344 CYP450 2C19 inhibitor Non-inhibitor 0.9333 CYP450 3A4 inhibitor Non-inhibitor 0.9109 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9658 Ames test Non AMES toxic 0.8545 Carcinogenicity Non-carcinogens 0.8379 Biodegradation Not ready biodegradable 0.6094 Rat acute toxicity 2.0086 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.952 hERG inhibition (predictor II) Non-inhibitor 0.8587
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-003f-6930000000-b31e309b621ae632bc88 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-89aa3daf6ad7c0a52563 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0fdo-1690000000-ec5abd302c2f29c5a345 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-1690000000-fdf1f48167abb9367168 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0fef-3930000000-313da194dcf15a815387 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0pb9-1910000000-691ca71c45d4ac22942d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-1004-9700000000-224fb10ffe1fcb8c5820 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]- 148.29836 predictedDeepCCS 1.0 (2019) [M+H]+ 150.69394 predictedDeepCCS 1.0 (2019) [M+Na]+ 156.8061 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsNucleoside deoxyribosyltransferase
- Kind
- Protein
- Organism
- Lactobacillus leichmannii
- Pharmacological action
- Unknown
- General Function
- Nucleoside deoxyribosyltransferase activity
- Specific Function
- Catalyzes the cleavage of the glycosidic bond of 2'-deoxyribonucleosides and the transfer of the deoxyribosyl moiety to an acceptor purine or pyrimidine base.
- Gene Name
- ntd
- Uniprot ID
- Q9R5V5
- Uniprot Name
- Nucleoside deoxyribosyltransferase
- Molecular Weight
- 18080.3 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52