1-Deoxy-Ribofuranose-5'-Phosphate

Identification

Name
1-Deoxy-Ribofuranose-5'-Phosphate
Accession Number
DB03936  (EXPT02797)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 214.1104
Monoisotopic: 214.024239218
Chemical Formula
C5H11O7P
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
U2-dehydro-3-deoxyphosphooctonate aldolaseNot AvailableShigella 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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
5289299
PubChem Substance
46506929
ChemSpider
4451293
ZINC
ZINC000012504040

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility38.6 mg/mLALOGPS
logP-2.1ALOGPS
logP-2.1ChemAxon
logS-0.74ALOGPS
pKa (Strongest Acidic)1.23ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area116.45 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity39.8 m3·mol-1ChemAxon
Polarizability17.38 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.8431
Blood Brain Barrier+0.9007
Caco-2 permeable-0.6855
P-glycoprotein substrateNon-substrate0.5764
P-glycoprotein inhibitor INon-inhibitor0.7034
P-glycoprotein inhibitor IINon-inhibitor0.9753
Renal organic cation transporterNon-inhibitor0.8856
CYP450 2C9 substrateNon-substrate0.8356
CYP450 2D6 substrateNon-substrate0.817
CYP450 3A4 substrateNon-substrate0.5711
CYP450 1A2 substrateNon-inhibitor0.8753
CYP450 2C9 inhibitorNon-inhibitor0.872
CYP450 2D6 inhibitorNon-inhibitor0.9119
CYP450 2C19 inhibitorNon-inhibitor0.8078
CYP450 3A4 inhibitorNon-inhibitor0.98
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.967
Ames testNon AMES toxic0.7671
CarcinogenicityNon-carcinogens0.8635
BiodegradationNot ready biodegradable0.8519
Rat acute toxicity2.1115 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8079
hERG inhibition (predictor II)Non-inhibitor0.8156
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Pentose phosphate / Pentose-5-phosphate / Monosaccharide phosphate / Monoalkyl phosphate / Alkyl phosphate / Phosphoric acid ester / Organic phosphoric acid derivative / Oxolane / 1,2-diol / Secondary alcohol
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on March 01, 2020 19:16

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