Phenyl-uridine-5'-diphosphate
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Identification
- Generic Name
- Phenyl-uridine-5'-diphosphate
- DrugBank Accession Number
- DB02790
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 480.2571
Monoisotopic: 480.033497074 - Chemical Formula
- C15H18N2O12P2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UUDP-glucose 4-epimerase Not Available Escherichia coli (strain K12) - 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 ribonucleoside diphosphates. These are pyrimidine ribonucleotides with diphosphate 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 diphosphates
- Alternative Parents
- Pentose phosphates / Glycosylamines / Monosaccharide phosphates / Organic pyrophosphates / Phenoxy compounds / Monoalkyl phosphates / Pyrimidones / Hydropyrimidines / Tetrahydrofurans / Heteroaromatic compounds show 11 more
- Substituents
- 1,2-diol / Alcohol / Alkyl phosphate / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Glycosyl compound / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine show 28 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
- ZHUWBKDWWGKIEN-FMKGYKFTSA-N
- InChI
- InChI=1S/C15H18N2O12P2/c18-11-6-7-17(15(21)16-11)14-13(20)12(19)10(27-14)8-26-30(22,23)29-31(24,25)28-9-4-2-1-3-5-9/h1-7,10,12-14,19-20H,8H2,(H,22,23)(H,24,25)(H,16,18,21)/t10-,12-,13-,14-/m1/s1
- IUPAC Name
- {[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[hydroxy(phenoxy)phosphoryl]oxy})phosphinic acid
- SMILES
- [H]N1C(=O)C=CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OC3=CC=CC=C3)[C@@H](O)[C@H]2O)C1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 449409
- PubChem Substance
- 46505810
- ChemSpider
- 395952
- ChEMBL
- CHEMBL1199734
- ZINC
- ZINC000016052541
- PDBe Ligand
- UPP
- PDB Entries
- 2udp / 3bxo
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 5.51 mg/mL ALOGPS logP 0.1 ALOGPS logP -0.92 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 1.63 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 201.39 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 98.57 m3·mol-1 Chemaxon Polarizability 38.77 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9053 Blood Brain Barrier + 0.6675 Caco-2 permeable - 0.8138 P-glycoprotein substrate Non-substrate 0.7397 P-glycoprotein inhibitor I Non-inhibitor 0.7678 P-glycoprotein inhibitor II Non-inhibitor 0.8976 Renal organic cation transporter Non-inhibitor 0.9306 CYP450 2C9 substrate Non-substrate 0.6624 CYP450 2D6 substrate Non-substrate 0.8573 CYP450 3A4 substrate Non-substrate 0.5154 CYP450 1A2 substrate Non-inhibitor 0.8715 CYP450 2C9 inhibitor Non-inhibitor 0.8795 CYP450 2D6 inhibitor Non-inhibitor 0.8897 CYP450 2C19 inhibitor Non-inhibitor 0.8439 CYP450 3A4 inhibitor Non-inhibitor 0.8125 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8575 Ames test Non AMES toxic 0.8638 Carcinogenicity Non-carcinogens 0.8982 Biodegradation Not ready biodegradable 0.746 Rat acute toxicity 2.2749 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9621 hERG inhibition (predictor II) Non-inhibitor 0.5802
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0004900000-99e15e7e8f58e4d731cb Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0fb9-0500900000-23ef711517d0f3b65935 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0w29-0319400000-203587a1dcc873e11674 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0ue9-2907300000-94495c2f6299013d6664 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03fu-5901000000-90e732fddad1cbf18eed Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-06tf-6903400000-84c06770372bc2ccaac1 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]- 169.1134 predictedDeepCCS 1.0 (2019) [M+H]+ 171.46939 predictedDeepCCS 1.0 (2019) [M+Na]+ 177.264 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsUDP-glucose 4-epimerase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Udp-glucose 4-epimerase activity
- Specific Function
- Involved in the metabolism of galactose. Catalyzes the conversion of UDP-galactose (UDP-Gal) to UDP-glucose (UDP-Glc) through a mechanism involving the transient reduction of NAD. It is only active...
- Gene Name
- galE
- Uniprot ID
- P09147
- Uniprot Name
- UDP-glucose 4-epimerase
- Molecular Weight
- 37264.875 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52