2'-deoxyuridine 5'-alpha,beta-imido-diphosphate
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Identification
- Generic Name
- 2'-deoxyuridine 5'-alpha,beta-imido-diphosphate
- DrugBank Accession Number
- DB03641
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 387.177
Monoisotopic: 387.023266739 - Chemical Formula
- C9H15N3O10P2
- Synonyms
- 2'-Deoxy-5'-O-[(R)-hydroxy(phosphonoamino)phosphoryl]uridine
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDUTPase Not Available Campylobacter jejuni subsp. jejuni serotype O:2 (strain NCTC 11168) - 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 pyrimidine 2'-deoxyribonucleosides. These are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at position 2.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Pyrimidine nucleosides
- Sub Class
- Pyrimidine 2'-deoxyribonucleosides
- Direct Parent
- Pyrimidine 2'-deoxyribonucleosides
- Alternative Parents
- Pyrimidones / Phosphate esters / Hydropyrimidines / Vinylogous amides / Tetrahydrofurans / Heteroaromatic compounds / Ureas / Secondary alcohols / Lactams / Oxacyclic compounds show 5 more
- Substituents
- Alcohol / Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Lactam / Organic nitrogen compound / Organic oxide / Organic oxygen compound show 14 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- phosphoramidate ester, pyrimidine 2'-deoxyribonucleoside 5'-monophosphate, deoxyuridine phosphate (CHEBI:42308)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- COFNIXBQVWFHTR-SHYZEUOFSA-N
- InChI
- InChI=1S/C9H15N3O10P2/c13-5-3-8(12-2-1-7(14)10-9(12)15)22-6(5)4-21-24(19,20)11-23(16,17)18/h1-2,5-6,8,13H,3-4H2,(H,10,14,15)(H4,11,16,17,18,19,20)/t5-,6+,8+/m0/s1
- IUPAC Name
- [({[(2R,3S,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)amino]phosphonic acid
- SMILES
- [H]N(P(O)(O)=O)P(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=CC(=O)N([H])C1=O
References
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 7.58 mg/mL ALOGPS logP -1.3 ALOGPS logP -2.8 Chemaxon logS -1.7 ALOGPS pKa (Strongest Acidic) 1.06 Chemaxon pKa (Strongest Basic) -3.2 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 194.96 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 74.75 m3·mol-1 Chemaxon Polarizability 30.69 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 - 0.6689 Blood Brain Barrier + 0.7622 Caco-2 permeable - 0.7704 P-glycoprotein substrate Non-substrate 0.6678 P-glycoprotein inhibitor I Non-inhibitor 0.7441 P-glycoprotein inhibitor II Non-inhibitor 0.9199 Renal organic cation transporter Non-inhibitor 0.9194 CYP450 2C9 substrate Non-substrate 0.7139 CYP450 2D6 substrate Non-substrate 0.8488 CYP450 3A4 substrate Substrate 0.5157 CYP450 1A2 substrate Non-inhibitor 0.8713 CYP450 2C9 inhibitor Non-inhibitor 0.8687 CYP450 2D6 inhibitor Non-inhibitor 0.907 CYP450 2C19 inhibitor Non-inhibitor 0.8486 CYP450 3A4 inhibitor Non-inhibitor 0.7029 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.913 Ames test AMES toxic 0.5149 Carcinogenicity Non-carcinogens 0.8272 Biodegradation Ready biodegradable 0.6178 Rat acute toxicity 2.3903 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9304 hERG inhibition (predictor II) Non-inhibitor 0.7874
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0029000000-7c956730dc1af0872613 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0009000000-a8def91380351a61c115 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-2930000000-c5b13eea0944d1620931 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9012000000-27520c4f411b5077a40e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03dr-1910000000-81511590cc9dbb729fd3 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9001000000-7551a346b9fbd7b7c26e 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]- 170.01332 predictedDeepCCS 1.0 (2019) [M+H]+ 172.4089 predictedDeepCCS 1.0 (2019) [M+Na]+ 179.65858 predictedDeepCCS 1.0 (2019)
Targets
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52