(4R,5R)-1,2-dithiane-4,5-diol

Identification

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Name
(4R,5R)-1,2-dithiane-4,5-diol
Accession Number
DB01822  (EXPT01282)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • D-4,5-Dihydroxy-1,2-dithiane
  • Dithiane Diol
External IDs
51621-02-4
Categories
Not Available
UNII
Not Available
CAS number
16096-98-3
Weight
Average: 152.235
Monoisotopic: 151.99657088
Chemical Formula
C4H8O2S2
InChI Key
YPGMOWHXEQDBBV-IMJSIDKUSA-N
InChI
InChI=1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4-/m0/s1
IUPAC Name
(4R,5R)-1,2-dithiane-4,5-diol
SMILES
O[C@H]1CSSC[C@@H]1O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPenicillin acylaseNot AvailableLysinibacillus sphaericus
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
PathwayCategory
Vitamin K MetabolismMetabolic
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
Human Metabolome Database
HMDB0059664
KEGG Compound
C01119
PubChem Compound
439407
PubChem Substance
46505428
ChemSpider
388524
ChEBI
42147
HET
DTD
PDB Entries
1e42 / 1qtn / 1w80 / 2c2z / 2c97 / 2izx / 2pva / 2vj0 / 2x9n / 3gvo
show 28 more

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 Solubility70.5 mg/mLALOGPS
logP-0.44ALOGPS
logP-0.59ChemAxon
logS-0.33ALOGPS
pKa (Strongest Acidic)13.48ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity37.27 m3·mol-1ChemAxon
Polarizability14.2 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

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 dithianes. These are compounds containing a dithiane moiety, which is composed of a cyclohexane core structure wherein two methylene units are replaced by sulfur centres.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Dithianes
Sub Class
Not Available
Direct Parent
Dithianes
Alternative Parents
Secondary alcohols / Organic disulfides / 1,2-diols / Hydrocarbon derivatives
Substituents
1,2-dithiane / Secondary alcohol / Organic disulfide / 1,2-diol / Organic oxygen compound / Hydrocarbon derivative / Organooxygen compound / Alcohol / Aliphatic heteromonocyclic compound
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
trans-1,2-dithiane-4,5-diol (CHEBI:42147)

Targets

Kind
Protein
Organism
Lysinibacillus sphaericus
Pharmacological action
Unknown
General Function
Penicillin amidase activity
Specific Function
The enzyme catalyzes the conversion of penicillin to 6-aminopenicillanate The precursor, furthermore, acts as a self-processing peptidase that cleaves off the propeptide. All peptidase activity is ...
Gene Name
Not Available
Uniprot ID
P12256
Uniprot Name
Penicillin acylase
Molecular Weight
37457.375 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 September 02, 2019 17:10