[3-acetoxy-2-[(2-amino-6-hydroxy-purin-9-yl)methoxy]propyl] (2S)-[[(5-chloro-2-hydroxy-phenyl)-phenyl-methylene]amino]-3-methyl-butanoate (CHEM045143)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:51:58 UTC
Update Date2016-11-09 01:23:17 UTC
Accession NumberCHEM045143
Identification
Common Name[3-acetoxy-2-[(2-amino-6-hydroxy-purin-9-yl)methoxy]propyl] (2S)-[[(5-chloro-2-hydroxy-phenyl)-phenyl-methylene]amino]-3-methyl-butanoate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-(Acetyloxy)-2-[(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)methoxy]propyl 4-{[(5-chloro-2-hydroxyphenyl)(phenyl)methylidene]amino}-3-methylbutanoic acidGenerator
Chemical FormulaC29H31ClN6O7
Average Molecular Mass611.050 g/mol
Monoisotopic Mass610.194 g/mol
CAS Registry NumberNot Available
IUPAC Name3-(acetyloxy)-2-[(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)methoxy]propyl 4-{[(5-chloro-2-hydroxyphenyl)(phenyl)methylidene]amino}-3-methylbutanoate
Traditional Name3-(acetyloxy)-2-[(6-hydroxy-2-imino-3H-purin-9-yl)methoxy]propyl 4-{[(5-chloro-2-hydroxyphenyl)(phenyl)methylidene]amino}-3-methylbutanoate
SMILESCC(CN=C(C1=CC=CC=C1)C1=C(O)C=CC(Cl)=C1)CC(=O)OCC(COC(C)=O)OCN1C=NC2=C1NC(=N)N=C2O
InChI IdentifierInChI=1S/C29H31ClN6O7/c1-17(12-32-25(19-6-4-3-5-7-19)22-11-20(30)8-9-23(22)38)10-24(39)42-14-21(13-41-18(2)37)43-16-36-15-33-26-27(36)34-29(31)35-28(26)40/h3-9,11,15,17,21,38H,10,12-14,16H2,1-2H3,(H3,31,34,35,40)
InChI KeyVTSWPGYCVGVEOY-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Gamma amino acid or derivatives
  • Alkyldiacylglycerol
  • Imidazopyrimidine
  • Purine
  • 4-halophenol
  • 4-chlorophenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Halobenzene
  • Phenol
  • Glycerolipid
  • Fatty acid ester
  • Hydroxypyrimidine
  • Chlorobenzene
  • Pyrimidine
  • N-substituted imidazole
  • Aryl chloride
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Aryl halide
  • Imidazole
  • Secondary ketimine
  • Azomethine
  • Azole
  • Heteroaromatic compound
  • Ketimine
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Imine
  • 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 Solubility0.12 g/LALOGPS
logP3.18ALOGPS
logP3.55ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)6.09ChemAxon
pKa (Strongest Basic)5.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area180.71 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity167.65 m³·mol⁻¹ChemAxon
Polarizability61.33 ųChemAxon
Number of Rings4ChemAxon
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, Positivesplash10-0udi-0922011000-a6bdf42048619288a971Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-1920000000-fe69ada14022f58dd069Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-1910000000-0a208e5c8a17590e255cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a59-9348123000-346af6a4acc96ea35454Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9335000000-b984711c6e4ca9b69553Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pb9-9731000000-224e69214ca108c3052aSpectrum
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 IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available