alpha-D-arabinofuranose
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Identification
- Generic Name
- alpha-D-arabinofuranose
- DrugBank Accession Number
- DB01936
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental, Investigational
- Structure
- Weight
- Average: 150.1299
Monoisotopic: 150.05282343 - Chemical Formula
- C5H10O5
- Synonyms
- Not Available
- External IDs
- AI3-52667
- BRN 1723081
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism URibokinase 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 pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Pentoses
- Alternative Parents
- Tetrahydrofurans / Secondary alcohols / Hemiacetals / Polyols / Oxacyclic compounds / Primary alcohols / Hydrocarbon derivatives
- Substituents
- Alcohol / Aliphatic heteromonocyclic compound / Hemiacetal / Hydrocarbon derivative / Organoheterocyclic compound / Oxacycle / Pentose monosaccharide / Polyol / Primary alcohol / Secondary alcohol
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- KE8VI99C5I
- CAS number
- 37388-49-1
- InChI Key
- HMFHBZSHGGEWLO-MBMOQRBOSA-N
- InChI
- InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5+/m1/s1
- IUPAC Name
- (2S,3S,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol
- SMILES
- OC[C@H]1O[C@H](O)[C@@H](O)[C@@H]1O
References
- Synthesis Reference
Fabienne Chatreaux, Michel Klich, Laurent Schio, "Aromatic derivatives substituted by a ribose, their preparation process and their use as medicaments." U.S. Patent US5968939, issued January, 1969.
US5968939- General References
- Not Available
- External Links
- PDB Entries
- 3rum / 7bvg / 7bvh / 7t1w / 7t1x / 8ic1
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 95 °C PhysProp logP -2.32 HANSCH,C ET AL. (1995) - Predicted Properties
Property Value Source Water Solubility 1070.0 mg/mL ALOGPS logP -2.6 ALOGPS logP -2.3 Chemaxon logS 0.85 ALOGPS pKa (Strongest Acidic) 11.31 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 90.15 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 29.96 m3·mol-1 Chemaxon Polarizability 13.67 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 - 0.5 Blood Brain Barrier + 0.858 Caco-2 permeable - 0.8468 P-glycoprotein substrate Non-substrate 0.7353 P-glycoprotein inhibitor I Non-inhibitor 0.941 P-glycoprotein inhibitor II Non-inhibitor 0.9817 Renal organic cation transporter Non-inhibitor 0.8808 CYP450 2C9 substrate Non-substrate 0.8352 CYP450 2D6 substrate Non-substrate 0.8642 CYP450 3A4 substrate Non-substrate 0.6705 CYP450 1A2 substrate Non-inhibitor 0.9237 CYP450 2C9 inhibitor Non-inhibitor 0.9467 CYP450 2D6 inhibitor Non-inhibitor 0.9607 CYP450 2C19 inhibitor Non-inhibitor 0.9406 CYP450 3A4 inhibitor Non-inhibitor 0.973 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9404 Ames test Non AMES toxic 0.8567 Carcinogenicity Non-carcinogens 0.949 Biodegradation Ready biodegradable 0.9415 Rat acute toxicity 0.9608 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9678 hERG inhibition (predictor II) Non-inhibitor 0.9447
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-05cu-9300000000-e24e80da64b2475ddfd8 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0159-1900000000-65966b208d81ea756a54 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-06si-3900000000-3fe655e85145d0d279a4 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-94cff2235252fdcc733b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-07ru-9200000000-a7921eb3c70bc6587187 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-2059c8dc4a09eab695bd Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-d9f5941c1c178ee0e4c2 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]- 129.6684907 predictedDarkChem Lite v0.1.0 [M-H]- 132.22192 predictedDeepCCS 1.0 (2019) [M+H]+ 131.3669907 predictedDarkChem Lite v0.1.0 [M+H]+ 134.48985 predictedDeepCCS 1.0 (2019) [M+Na]+ 130.2200907 predictedDarkChem Lite v0.1.0 [M+Na]+ 140.85197 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsRibokinase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Ribokinase activity
- Specific Function
- Not Available
- Gene Name
- rbsK
- Uniprot ID
- P0A9J6
- Uniprot Name
- Ribokinase
- Molecular Weight
- 32290.19 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52