Open Form of 2'-Deoxy-Ribofuranose-5'-Phosphate

Identification

Name
Open Form of 2'-Deoxy-Ribofuranose-5'-Phosphate
Accession Number
DB04087  (EXPT01769)
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: 216.1263
Monoisotopic: 216.039889282
Chemical Formula
C5H13O7P
InChI Key
YCHBTVQJICBXEI-CRCLSJGQSA-N
InChI
InChI=1S/C5H13O7P/c6-2-1-4(7)5(8)3-12-13(9,10)11/h4-8H,1-3H2,(H2,9,10,11)/t4-,5+/m0/s1
IUPAC Name
{[(2R,3S)-2,3,5-trihydroxypentyl]oxy}phosphonic acid
SMILES
[H][[email protected]](O)(CCO)[[email protected]]([H])(O)COP(O)(O)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UDeoxyribose-phosphate aldolaseNot AvailableEscherichia coli (strain K12)
UDeoxyribose-phosphate aldolaseNot AvailableThermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)
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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
5288577
PubChem Substance
46508398
ChemSpider
4450713
HET
HPD
PDB Entries
1jcj / 1jcl / 1l1t / 1l2c / 1l2d / 1rrs / 1ub3 / 1vrl

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 Solubility33.0 mg/mLALOGPS
logP-1.9ALOGPS
logP-2.5ChemAxon
logS-0.82ALOGPS
pKa (Strongest Acidic)1.5ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area127.45 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity42.22 m3·mol-1ChemAxon
Polarizability18.08 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9386
Blood Brain Barrier+0.6608
Caco-2 permeable-0.6995
P-glycoprotein substrateNon-substrate0.6164
P-glycoprotein inhibitor INon-inhibitor0.8271
P-glycoprotein inhibitor IINon-inhibitor0.8988
Renal organic cation transporterNon-inhibitor0.915
CYP450 2C9 substrateNon-substrate0.8351
CYP450 2D6 substrateNon-substrate0.8239
CYP450 3A4 substrateNon-substrate0.6331
CYP450 1A2 substrateNon-inhibitor0.8603
CYP450 2C9 inhibitorNon-inhibitor0.869
CYP450 2D6 inhibitorNon-inhibitor0.9169
CYP450 2C19 inhibitorNon-inhibitor0.8429
CYP450 3A4 inhibitorNon-inhibitor0.9628
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9659
Ames testNon AMES toxic0.8552
CarcinogenicityNon-carcinogens0.7556
BiodegradationNot ready biodegradable0.519
Rat acute toxicity1.8322 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7606
hERG inhibition (predictor II)Non-inhibitor0.7402
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 monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Organic phosphoric acids and derivatives
Sub Class
Phosphate esters
Direct Parent
Monoalkyl phosphates
Alternative Parents
Secondary alcohols / Polyols / Primary alcohols / Organic oxides / Hydrocarbon derivatives
Substituents
Monoalkyl phosphate / Secondary alcohol / Polyol / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Primary alcohol / Organooxygen compound / Alcohol / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Lyase activity
Specific Function
Catalyzes a reversible aldol reaction between acetaldehyde and D-glyceraldehyde 3-phosphate to generate 2-deoxy-D-ribose 5-phosphate.
Gene Name
deoC
Uniprot ID
P0A6L0
Uniprot Name
Deoxyribose-phosphate aldolase
Molecular Weight
27733.44 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]
Kind
Protein
Organism
Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)
Pharmacological action
Unknown
General Function
Deoxyribose-phosphate aldolase activity
Specific Function
Catalyzes a reversible aldol reaction between acetaldehyde and D-glyceraldehyde 3-phosphate to generate 2-deoxy-D-ribose 5-phosphate.
Gene Name
deoC
Uniprot ID
Q5SJ28
Uniprot Name
Deoxyribose-phosphate aldolase
Molecular Weight
23306.525 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:23