1-Deoxy-Ribofuranose-5'-Phosphate
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Identification
- Generic Name
- 1-Deoxy-Ribofuranose-5'-Phosphate
- DrugBank Accession Number
- DB03936
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 214.1104
Monoisotopic: 214.024239218 - Chemical Formula
- C5H11O7P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U2-dehydro-3-deoxyphosphooctonate aldolase 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 / Oxolanes / Secondary alcohols / 1,2-diols / Oxacyclic compounds / Dialkyl ethers / Organic oxides / Hydrocarbon derivatives
- Substituents
- 1,2-diol / Alcohol / Aliphatic heteromonocyclic compound / Alkyl phosphate / Dialkyl ether / Ether / Hydrocarbon derivative / Monoalkyl phosphate / Monosaccharide phosphate / Organic oxide
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- CYZZKTRFOOKUMT-VPENINKCSA-N
- InChI
- InChI=1S/C5H11O7P/c6-3-1-11-4(5(3)7)2-12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5+/m0/s1
- IUPAC Name
- {[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
- SMILES
- [H][C@]1(O)CO[C@]([H])(COP(O)(O)=O)[C@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5289299
- PubChem Substance
- 46506929
- ChemSpider
- 4451293
- ZINC
- ZINC000012504040
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 38.6 mg/mL ALOGPS logP -2.1 ALOGPS logP -2.1 Chemaxon logS -0.74 ALOGPS pKa (Strongest Acidic) 1.23 Chemaxon pKa (Strongest Basic) -3.5 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 116.45 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 39.8 m3·mol-1 Chemaxon Polarizability 17.38 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 - 0.8431 Blood Brain Barrier + 0.9007 Caco-2 permeable - 0.6855 P-glycoprotein substrate Non-substrate 0.5764 P-glycoprotein inhibitor I Non-inhibitor 0.7034 P-glycoprotein inhibitor II Non-inhibitor 0.9753 Renal organic cation transporter Non-inhibitor 0.8856 CYP450 2C9 substrate Non-substrate 0.8356 CYP450 2D6 substrate Non-substrate 0.817 CYP450 3A4 substrate Non-substrate 0.5711 CYP450 1A2 substrate Non-inhibitor 0.8753 CYP450 2C9 inhibitor Non-inhibitor 0.872 CYP450 2D6 inhibitor Non-inhibitor 0.9119 CYP450 2C19 inhibitor Non-inhibitor 0.8078 CYP450 3A4 inhibitor Non-inhibitor 0.98 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.967 Ames test Non AMES toxic 0.7671 Carcinogenicity Non-carcinogens 0.8635 Biodegradation Not ready biodegradable 0.8519 Rat acute toxicity 2.1115 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8079 hERG inhibition (predictor II) Non-inhibitor 0.8156
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-9600000000-00819c8d3f76b6920f86 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-9300000000-7a9a9b5b3c01faf8f064 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-002b-9000000000-74655145d5098013d5a2 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-9100000000-53a777d870f8bf9b3a73 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-5b9c2629eda64da62458 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0ued-9500000000-cb5f245f2465f81d9768 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-966ee76d80e404c359e8 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]- 134.04094 predictedDeepCCS 1.0 (2019) [M+H]+ 136.43953 predictedDeepCCS 1.0 (2019) [M+Na]+ 144.52629 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Shigella flexneri
- Pharmacological action
- Unknown
- General Function
- 3-deoxy-8-phosphooctulonate synthase activity
- Specific Function
- Not Available
- Gene Name
- kdsA
- Uniprot ID
- P0A716
- Uniprot Name
- 2-dehydro-3-deoxyphosphooctonate aldolase
- Molecular Weight
- 30832.485 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52