propoxyphene 1-carboxymethyl-3,7-dimethylxanthine (CHEM045691)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 13:35:31 UTC
Update Date2016-11-09 01:23:23 UTC
Accession NumberCHEM045691
Identification
Common Namepropoxyphene 1-carboxymethyl-3,7-dimethylxanthine
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-(3,7-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)acetate; 4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl propanoateGenerator
2-(3,7-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)acetic acid; 4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl propanoic acidGenerator
Propoxyphene 1-carboxymethyl-3,7-dimethylxanthineMeSH
Lenigesial 1-carboxymethyl-3,7-dimethylxanthineMeSH
2-(3,7-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)acetate
4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl propanoate
2-(3,7-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)acetic acid
4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl propanoic acid
Chemical FormulaC31H39N5O6
Average Molecular Mass577.682 g/mol
Monoisotopic Mass577.290 g/mol
CAS Registry Number52387-20-9
IUPAC Name2-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)acetic acid; 4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl propanoate
Traditional Name(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid; propoxyphene
SMILESCN1C=NC2=C1C(=O)N(CC(O)=O)C(=O)N2C.CCC(=O)OC(CC1=CC=CC=C1)(C(C)CN(C)C)C1=CC=CC=C1
InChI IdentifierInChI=1S/C22H29NO2.C9H10N4O4/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;1-11-4-10-7-6(11)8(16)13(3-5(14)15)9(17)12(7)2/h6-15,18H,5,16-17H2,1-4H3;4H,3H2,1-2H3,(H,14,15)
InChI KeyJHWZSCOGSYFEJR-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyrimidines
Sub ClassPurines and purine derivatives
Direct ParentXanthines
Alternative Parents
Substituents
  • Xanthine
  • 6-oxopurine
  • Alpha-amino acid or derivatives
  • Purinone
  • Alkaloid or derivatives
  • Pyrimidone
  • Pyrimidine
  • N-substituted imidazole
  • Heteroaromatic compound
  • Azole
  • Imidazole
  • Vinylogous amide
  • Lactam
  • Urea
  • Azacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Organic nitrogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkNot Available
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 Solubility0.0042 g/LALOGPS
logP4.06ALOGPS
logP4.9ChemAxon
logS-4.9ALOGPS
pKa (Strongest Basic)9.52ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.54 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity102.88 m³·mol⁻¹ChemAxon
Polarizability38.92 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
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 ID53461732
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available