2-[(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)methoxy]ethyl N-[(benzyloxy)carbonyl]-L-valinate (CHEM044485)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:17:51 UTC
Update Date2016-11-09 01:23:08 UTC
Accession NumberCHEM044485
Identification
Common Name2-[(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)methoxy]ethyl N-[(benzyloxy)carbonyl]-L-valinate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-[(6-Hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)methoxy]ethyl 2-{[(benzyloxy)(hydroxy)methylidene]amino}-3-methylbutanoic acidGenerator
Chemical FormulaC21H26N6O6
Average Molecular Mass458.475 g/mol
Monoisotopic Mass458.191 g/mol
CAS Registry Number124832-31-1
IUPAC Name2-[(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)methoxy]ethyl 2-{[(benzyloxy)(hydroxy)methylidene]amino}-3-methylbutanoate
Traditional Name2-[(6-hydroxy-2-imino-3H-purin-9-yl)methoxy]ethyl 2-{[(benzyloxy)(hydroxy)methylidene]amino}-3-methylbutanoate
SMILESCC(C)C(N=C(O)OCC1=CC=CC=C1)C(=O)OCCOCN1C=NC2=C1NC(=N)N=C2O
InChI IdentifierInChI=1S/C21H26N6O6/c1-13(2)15(24-21(30)33-10-14-6-4-3-5-7-14)19(29)32-9-8-31-12-27-11-23-16-17(27)25-20(22)26-18(16)28/h3-7,11,13,15H,8-10,12H2,1-2H3,(H,24,30)(H3,22,25,26,28)
InChI KeyZQSUAJRZJTUOEA-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acid esters
Alternative Parents
Substituents
  • Alpha-amino acid ester
  • Valine or derivatives
  • 6-oxopurine
  • Hypoxanthine
  • Benzyloxycarbonyl
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Pyrimidone
  • Fatty acid ester
  • Benzenoid
  • N-substituted imidazole
  • Pyrimidine
  • Monocyclic benzene moiety
  • Fatty acyl
  • Vinylogous amide
  • Carbamic acid ester
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Carbonic acid derivative
  • Organoheterocyclic compound
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • 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 Solubility0.36 g/LALOGPS
logP1.52ALOGPS
logP2.76ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)4.02ChemAxon
pKa (Strongest Basic)2.96ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area163.64 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity128.12 m³·mol⁻¹ChemAxon
Polarizability46.91 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0zfr-0931200000-c140e4c25059a99cace1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-1900000000-f7a0f15ab29665ae655dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-2900000000-ab4c97ac4c7487e4481aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0k92-0955200000-0441b1d20a7bb303aa16Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zi4-2933100000-7a83965d09111f98bff5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zfr-4900000000-ac12d77cfbdeba672308Spectrum
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 ID20755821
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available