CP-608039 (CHEM019476)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:09:18 UTC
Update Date2016-11-09 01:16:00 UTC
Accession NumberCHEM019476
Identification
Common NameCP-608039
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2S,3S,4R,5R)-3-Amino-5-{6-[({5-chloro-2-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl}methyl)amino]-9H-purin-9-yl}-4-hydroxy-N-methyloxolane-2-carboximidateGenerator
Chemical FormulaC23H25ClN8O5
Average Molecular Mass528.950 g/mol
Monoisotopic Mass528.164 g/mol
CAS Registry NumberNOCAS_47305
IUPAC Name(2S,3S,4R,5R)-3-amino-5-{6-[({5-chloro-2-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl}methyl)amino]-9H-purin-9-yl}-4-hydroxy-N-methyloxolane-2-carboximidic acid
Traditional Name(2S,3S,4R,5R)-3-amino-5-{6-[({5-chloro-2-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl}methyl)amino]purin-9-yl}-4-hydroxy-N-methyloxolane-2-carboximidic acid
SMILES[H][C@]1(N)[C@@]([H])(O)[C@@]([H])(O[C@]1([H])C(O)=NC)N1C=NC2=C(NCC3=CC(Cl)=CC=C3OCC3=CC(C)=NO3)N=CN=C12
InChI IdentifierInChI=1S/C23H25ClN8O5/c1-11-5-14(37-31-11)8-35-15-4-3-13(24)6-12(15)7-27-20-17-21(29-9-28-20)32(10-30-17)23-18(33)16(25)19(36-23)22(34)26-2/h3-6,9-10,16,18-19,23,33H,7-8,25H2,1-2H3,(H,26,34)(H,27,28,29)/t16-,18+,19-,23+/m0/s1
InChI KeyPKUZHLZHLVHAIO-QYUDBREXSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentGlycosylamines
Alternative Parents
Substituents
  • Beta amino acid or derivatives
  • N-glycosyl compound
  • 6-alkylaminopurine
  • 6-aminopurine
  • Imidazopyrimidine
  • Purine
  • Phenoxy compound
  • Benzylamine
  • Phenol ether
  • Alkyl aryl ether
  • Aminopyrimidine
  • Chlorobenzene
  • Halobenzene
  • Secondary aliphatic/aromatic amine
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Imidolactam
  • N-substituted imidazole
  • Benzenoid
  • Pyrimidine
  • Tetrahydrofuran
  • Isoxazole
  • Imidazole
  • Azole
  • Heteroaromatic compound
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Amino acid or derivatives
  • 1,2-aminoalcohol
  • Carboxamide group
  • Secondary amine
  • Organoheterocyclic compound
  • Azacycle
  • Ether
  • Oxacycle
  • Carboxylic acid derivative
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Alcohol
  • Carbonyl group
  • Organic nitrogen compound
  • Organopnictogen compound
  • Primary aliphatic amine
  • Primary amine
  • Amine
  • Organic oxide
  • Organohalogen compound
  • Organochloride
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.39 g/LALOGPS
logP1.75ALOGPS
logP-1.7ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)-5.7ChemAxon
pKa (Strongest Basic)11.72ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area178.96 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity133.86 m³·mol⁻¹ChemAxon
Polarizability52.34 ųChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0019150000-978e23626ab9dffc0bffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00e9-0119000000-dfa4bfa1d6d25bde5388Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-1293000000-1bb3bbd86f09e66d3d6aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00or-1004290000-2d40dd56bd595f9fae91Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-2059110000-45eea569c630862a8560Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-8093000000-e81e682629506598355fSpectrum
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 ID9828356
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available