beta-D-arabinofuranose 5-phosphate
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Identification
- Generic Name
- beta-D-arabinofuranose 5-phosphate
- DrugBank Accession Number
- DB04127
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 230.1098
Monoisotopic: 230.01915384 - Chemical Formula
- C5H11O8P
- Synonyms
- 5-O-phosphono-β-D-arabinofuranose
- β-D-arabinofuranose 5-phosphate
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism URibose-5-phosphate isomerase A Not Available Shigella flexneri - 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
- Monosaccharide phosphates / Monoalkyl phosphates / Tetrahydrofurans / Secondary alcohols / Hemiacetals / 1,2-diols / Oxacyclic compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- 1,2-diol / Alcohol / Aliphatic heteromonocyclic compound / Alkyl phosphate / Hemiacetal / Hydrocarbon derivative / Monoalkyl phosphate / Monosaccharide phosphate / Organic oxide / Organic phosphoric acid derivative
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- D-arabinose 5-phosphate (CHEBI:40438)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- KTVPXOYAKDPRHY-SQOUGZDYSA-N
- InChI
- InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5-/m1/s1
- IUPAC Name
- {[(2R,3S,4S,5R)-3,4,5-trihydroxyoxolan-2-yl]methoxy}phosphonic acid
- SMILES
- [H][C@@]1(O)O[C@]([H])(COP(O)(O)=O)[C@@]([H])(O)[C@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447568
- PubChem Substance
- 46508239
- ChemSpider
- 394621
- ChEBI
- 40438
- ChEMBL
- CHEMBL1230787
- ZINC
- ZINC000004521831
- PDBe Ligand
- ABF
- PDB Entries
- 1o8b / 3env
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 33.6 mg/mL ALOGPS logP -2.1 ALOGPS logP -2.4 Chemaxon logS -0.84 ALOGPS pKa (Strongest Acidic) 1.22 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 136.68 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 40.83 m3·mol-1 Chemaxon Polarizability 18.19 Å3 Chemaxon Number of Rings 1 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 - 0.974 Blood Brain Barrier + 0.916 Caco-2 permeable - 0.7185 P-glycoprotein substrate Non-substrate 0.7286 P-glycoprotein inhibitor I Non-inhibitor 0.8379 P-glycoprotein inhibitor II Non-inhibitor 0.9935 Renal organic cation transporter Non-inhibitor 0.9035 CYP450 2C9 substrate Non-substrate 0.7959 CYP450 2D6 substrate Non-substrate 0.8326 CYP450 3A4 substrate Non-substrate 0.5751 CYP450 1A2 substrate Non-inhibitor 0.8839 CYP450 2C9 inhibitor Non-inhibitor 0.8851 CYP450 2D6 inhibitor Non-inhibitor 0.9169 CYP450 2C19 inhibitor Non-inhibitor 0.8715 CYP450 3A4 inhibitor Non-inhibitor 0.9687 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9471 Ames test Non AMES toxic 0.773 Carcinogenicity Non-carcinogens 0.9059 Biodegradation Ready biodegradable 0.6531 Rat acute toxicity 2.0377 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.934 hERG inhibition (predictor II) Non-inhibitor 0.8889
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-9320000000-9b5fdcbd0e9ea3ece549 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-3900000000-ff50a09a57dc7ee34294 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-002b-9000000000-74655145d5098013d5a2 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-ea07a0e285fd945e21bb Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-9300000000-93dee88845c5628af91d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-ea07a0e285fd945e21bb Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000y-6900000000-af3fa9a7d14b3ea2b412 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]- 136.14592 predictedDeepCCS 1.0 (2019) [M+H]+ 138.33882 predictedDeepCCS 1.0 (2019) [M+Na]+ 145.24046 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsRibose-5-phosphate isomerase A
- Kind
- Protein
- Organism
- Shigella flexneri
- Pharmacological action
- Unknown
- General Function
- Ribose-5-phosphate isomerase activity
- Specific Function
- Catalyzes the reversible conversion of ribose-5-phosphate to ribulose 5-phosphate.
- Gene Name
- rpiA
- Uniprot ID
- P0A7Z3
- Uniprot Name
- Ribose-5-phosphate isomerase A
- Molecular Weight
- 22860.24 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52