2',3'-Di-O-acetyl-5'-deoxy-5-fluoro-N-[(pentyloxy)carbonyl]cytidine (CHEM044688)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:28:54 UTC
Update Date2016-11-09 01:23:12 UTC
Accession NumberCHEM044688
Identification
Common Name2',3'-Di-O-acetyl-5'-deoxy-5-fluoro-N-[(pentyloxy)carbonyl]cytidine
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
5'-Deoxy-5-fluoro-N-[(pentyloxy)carbonyl]cytidine 2',3'-diacetic acidGenerator
Chemical FormulaC19H26FN3O8
Average Molecular Mass443.428 g/mol
Monoisotopic Mass443.170 g/mol
CAS Registry Number162204-20-8
IUPAC NameN-{1-[3,4-bis(acetyloxy)-5-methyloxolan-2-yl]-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl}(pentyloxy)carboximidic acid
Traditional NameN-{1-[3,4-bis(acetyloxy)-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl}pentyloxycarboximidic acid
SMILESCCCCCOC(O)=NC1=NC(=O)N(C=C1F)C1OC(C)C(OC(C)=O)C1OC(C)=O
InChI IdentifierInChI=1S/C19H26FN3O8/c1-5-6-7-8-28-19(27)22-16-13(20)9-23(18(26)21-16)17-15(31-12(4)25)14(10(2)29-17)30-11(3)24/h9-10,14-15,17H,5-8H2,1-4H3,(H,21,22,26,27)
InChI KeyWMJHGZFQHPCWQZ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNitrobenzenes
Direct ParentNitrobenzenes
Alternative Parents
Substituents
  • Nitrobenzene
  • Nitrotoluene
  • Nitroaromatic compound
  • Aniline or substituted anilines
  • 2,4-disubstituted 1,3-thiazole
  • Toluene
  • Pyridine
  • 1,3-thiazol-2-amine
  • Azole
  • Heteroaromatic compound
  • Thiazole
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Secondary amine
  • Azacycle
  • Organoheterocyclic compound
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Organic oxygen compound
  • Organic zwitterion
  • Organopnictogen compound
  • Organic oxide
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.031 g/LALOGPS
logP2.5ALOGPS
logP2.05ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)3.26ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area136.32 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity101.84 m³·mol⁻¹ChemAxon
Polarizability43.53 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-2093100000-145e386e15bff2d5bb28Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-6492000000-fd59a744d1b723b88c3cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00y3-5290000000-ff199ca902cdcdd45724Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-3249200000-6f2c58dd5b6888589778Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0k96-7589100000-27d219e4046767e64248Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9360000000-24178bb14ce2c6d1d1c5Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID73425552
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available