Bucladesine

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

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Name
Bucladesine
Accession Number
DB13242
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • 3',5'-cyclic AMP dibutyrate
  • bucladesina
  • Bucladesine
  • dibutyryl 3',5'-cyclic AMP
  • dibutyryl adenosine 3',5'-cyclic phosphate
  • dibutyryl adenosine 3',5'-monophosphate
  • dibutyryl cAMP
  • dibutyryl cyclic 3',5'-adenylic acid
  • dibutyryl cyclic adenosine 3',5'-monophosphate
  • dibutyryl cyclic AMP
  • dibutyryl-3',5'-AMP
  • dibutyryladenosine 3',5'-cyclic monophosphate
  • dibutyryladenosine cyclic monophosphate
Categories
UNII
63X7MBT2LQ
CAS number
362-74-3
Weight
Average: 469.391
Monoisotopic: 469.136249751
Chemical Formula
C18H24N5O8P
InChI Key
CJGYSWNGNKCJSB-YVLZZHOMSA-N
InChI
InChI=1S/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)/t10-,14-,15-,18-/m1/s1
IUPAC Name
(4aR,6R,7R,7aR)-6-(6-butanamido-9H-purin-9-yl)-2-hydroxy-2-oxo-hexahydro-2lambda5-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl butanoate
SMILES
CCCC(=O)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1OC(=O)CCC

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
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
KEGG Drug
D07546
ChemSpider
9306
ChEBI
50095
ChEMBL
CHEMBL485980
Wikipedia
Bucladesine
ATC Codes
C01CE04 — Bucladesine

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
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.62 mg/mLALOGPS
logP0.65ALOGPS
logP0.59ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)1.72ChemAxon
pKa (Strongest Basic)2.46ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area163.99 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity108.06 m3·mol-1ChemAxon
Polarizability45.25 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
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 3',5'-cyclic purine nucleotides. These are purine nucleotides in which the oxygen atoms linked to the C3 and C5 carbon atoms of the ribose moiety are both bonded the same phosphorus atom of the phosphate group.
Kingdom
Organic compounds
Super Class
Nucleosides, nucleotides, and analogues
Class
Purine nucleotides
Sub Class
Cyclic purine nucleotides
Direct Parent
3',5'-cyclic purine nucleotides
Alternative Parents
Pentose phosphates / Glycosylamines / Monosaccharide phosphates / Purines and purine derivatives / N-arylamides / Fatty acid esters / Pyrimidines and pyrimidine derivatives / Fatty amides / Imidolactams / N-substituted imidazoles
show 12 more
Substituents
3',5'-cyclic purine ribonucleotide / Pentose phosphate / Glycosyl compound / N-glycosyl compound / Monosaccharide phosphate / Imidazopyrimidine / Purine / N-arylamide / Fatty acid ester / Monosaccharide
show 27 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
butyrate ester, 3',5'-cyclic purine nucleotide, butanamides (CHEBI:50095)

Drug created on June 23, 2017 14:38 / Updated on June 04, 2019 07:49