(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl 5-(4-amino-5-fluoro-2-oxopyrimidin-1(2H)-yl)-1,3-oxathiolane-2-carboxylate (CHEM045623)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 13:31:00 UTC
Update Date2016-11-09 01:23:22 UTC
Accession NumberCHEM045623
Identification
Common Name(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl 5-(4-amino-5-fluoro-2-oxopyrimidin-1(2H)-yl)-1,3-oxathiolane-2-carboxylate
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC18H26FN3O4S
Average Molecular Mass399.480 g/mol
Monoisotopic Mass399.163 g/mol
CAS Registry NumberNot Available
IUPAC Name(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl 5-(5-fluoro-2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
Traditional Name(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl 5-(5-fluoro-2-hydroxy-4-iminopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
SMILES[H]C1(CSC([H])(O1)C(=O)O[C@]1([H])C[C@]([H])(C)CC[C@@]1([H])C(C)C)N1C=C(F)C(=N)N=C1O
InChI IdentifierInChI=1S/C18H26FN3O4S/c1-9(2)11-5-4-10(3)6-13(11)25-16(23)17-26-14(8-27-17)22-7-12(19)15(20)21-18(22)24/h7,9-11,13-14,17H,4-6,8H2,1-3H3,(H2,20,21,24)/t10-,11+,13-,14?,17?/m1/s1
InChI KeyAUTCQXVTOIJYOT-URSAWGJDSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as nucleoside and nucleotide analogues. These are analogues of nucleosides and nucleotides. These include phosphonated nucleosides, C-glycosylated nucleoside bases, analogues where the sugar unit is a pyranose, and carbocyclic nucleosides, among others.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassNucleoside and nucleotide analogues
Sub ClassNot Available
Direct ParentNucleoside and nucleotide analogues
Alternative Parents
Substituents
  • Monoterpenoid
  • Aromatic monoterpenoid
  • Monocyclic monoterpenoid
  • P-menthane monoterpenoid
  • Aminopyrimidine
  • Pyrimidone
  • Halopyrimidine
  • Aryl fluoride
  • Pyrimidine
  • Aryl halide
  • Imidolactam
  • Hydropyrimidine
  • Oxathiolane
  • Heteroaromatic compound
  • Monothioacetal
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organohalogen compound
  • Organofluoride
  • 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 Solubility0.015 g/LALOGPS
logP2.94ALOGPS
logP3.73ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)5.38ChemAxon
pKa (Strongest Basic)-0.099ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area95.21 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity110.6 m³·mol⁻¹ChemAxon
Polarizability41.18 ųChemAxon
Number of Rings3ChemAxon
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, Positivesplash10-001i-0900000000-45dd50d877a20e28185aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-2fd3c053119d542b1efeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-3900000000-d1e905adbb4eb049a2b5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0933000000-0a4f0fd547d7fdbf51e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-44556b900c80c7623efbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-7920000000-cfc700ad4a76fbdcafa2Spectrum
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 ID67426481
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available