L-Valine, N-[(1,1-dimethylethoxy)carbonyl]-, 2-[(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]ethyl ester (CHEM043081)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 10:35:03 UTC
Update Date2016-11-09 01:22:51 UTC
Accession NumberCHEM043081
Identification
Common NameL-Valine, N-[(1,1-dimethylethoxy)carbonyl]-, 2-[(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]ethyl ester
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-{[(tert-butoxy)(hydroxy)methylidene]amino}-3-methylbutanoic acidGenerator
Chemical FormulaC18H28N6O6
Average Molecular Mass424.458 g/mol
Monoisotopic Mass424.207 g/mol
CAS Registry Number502421-44-5
IUPAC Name2-[(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)methoxy]ethyl 2-{[(tert-butoxy)(hydroxy)methylidene]amino}-3-methylbutanoate
Traditional Name2-[(6-hydroxy-2-imino-3H-purin-9-yl)methoxy]ethyl 2-{[tert-butoxy(hydroxy)methylidene]amino}-3-methylbutanoate
SMILESCC(C)C(N=C(O)OC(C)(C)C)C(=O)OCCOCN1C=NC2=C1NC(=N)N=C2O
InChI IdentifierInChI=1S/C18H28N6O6/c1-10(2)11(21-17(27)30-18(3,4)5)15(26)29-7-6-28-9-24-8-20-12-13(24)22-16(19)23-14(12)25/h8,10-11H,6-7,9H2,1-5H3,(H,21,27)(H3,19,22,23,25)
InChI KeyFGLBYLSLCQBNHV-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
  • N-acyl-alpha amino acid or derivatives
  • Diphenylmethane
  • Benzyloxycarbonyl
  • Alpha-amino acid or derivatives
  • Cephem
  • Aryl thioether
  • 2,4-disubstituted 1,3-thiazole
  • Vinylogous thioester
  • Pyridine
  • Meta-thiazine
  • Heteroaromatic compound
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Thiazole
  • Tertiary carboxylic acid amide
  • Beta-lactam
  • Azole
  • Thioenolether
  • Lactam
  • Carboxylic acid ester
  • Carboxamide group
  • Azetidine
  • Azacycle
  • Organoheterocyclic compound
  • Dialkylthioether
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Sulfenyl compound
  • Hemithioaminal
  • Thioether
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carboximidic acid derivative
  • Carboximidic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • 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 Solubility0.53 g/LALOGPS
logP1ALOGPS
logP2.08ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)4.1ChemAxon
pKa (Strongest Basic)2.97ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area163.64 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity117.31 m³·mol⁻¹ChemAxon
Polarizability43.36 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, Positivesplash10-0ufr-2916100000-8cca7020a4633fa93c93Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-1901000000-1bf70f5ed1882b759199Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-3900000000-68c490cb9e9a863be72aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fka-2935200000-6b1b3e9e3ac4ee47393fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fk9-7923100000-5c0b20c2fee8a5488ab4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uk9-7900000000-1d2455c2dac702408e88Spectrum
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 ID22592980
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available