pamidronic acid (CHEM044241)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:54:42 UTC
Update Date2016-11-09 01:23:05 UTC
Accession NumberCHEM044241
Identification
Common Namepamidronic acid
ClassSmall Molecule
DescriptionA 3-{2-ethyl}-2-methyl-4-oxo-6,7,8,9-tetrahydropyridopyrimidin-9-yl hexadecanoate that is the (R)-enantiomer of paliperidone palmitate.
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(R)-Paliperidone hexadecanoateChEBI
XeplionKegg
TrevictaKegg
(R)-Paliperidone hexadecanoic acidGenerator
(R)-Paliperidone palmitic acidGenerator
9 Hydroxy risperidoneMeSH
Invega sustennaMeSH
3-(2-(4-(6-fluoro-3-(1,2-Benzisoxazolyl))-1-piperidinyl)ethyl)-6,7,8,9-tetrahydro-9-hydroxy-2-methyl-4H-pyrido(1,2-a)pyrimidin-4-oneMeSH
9-Hydroxy-risperidoneMeSH
Palmitate, paliperidoneMeSH
9-OH-RisperidoneMeSH
InvegaMeSH
Sustenna, invegaMeSH
9 HydroxyrisperidoneMeSH
9 OH RisperidoneMeSH
9-HydroxyrisperidoneMeSH
PaliperidoneMeSH
(9R)-3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4-oxo-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-9-yl hexadecanoic acidGenerator
Chemical FormulaC39H57FN4O4
Average Molecular Mass664.907 g/mol
Monoisotopic Mass664.436 g/mol
CAS Registry Number199739-10-1
IUPAC Name(9R)-3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4-oxo-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-9-yl hexadecanoate
Traditional Namepaliperidone palmitate
SMILES[H][C@]1(CCCN2C(=O)C(CCN3CCC(CC3)C3=NOC4=C3C=CC(F)=C4)=C(C)N=C12)OC(=O)CCCCCCCCCCCCCCC
InChI IdentifierInChI=1S/C39H57FN4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-36(45)47-34-17-16-24-44-38(34)41-29(2)32(39(44)46)23-27-43-25-21-30(22-26-43)37-33-20-19-31(40)28-35(33)48-42-37/h19-20,28,30,34H,3-18,21-27H2,1-2H3/t34-/m1/s1
InChI KeyVOMKSBFLAZZBOW-UUWRZZSWSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as pyridopyrimidines. Pyridopyrimidines are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridopyrimidines
Sub ClassNot Available
Direct ParentPyridopyrimidines
Alternative Parents
Substituents
  • Pyridopyrimidine
  • Benzisoxazole
  • Fatty acid ester
  • Pyrimidone
  • Aralkylamine
  • Aryl fluoride
  • Aryl halide
  • Piperidine
  • Pyridine
  • Pyrimidine
  • Benzenoid
  • Fatty acyl
  • Heteroaromatic compound
  • Azole
  • Isoxazole
  • Tertiary amine
  • Tertiary aliphatic amine
  • Carboxylic acid ester
  • Amino acid or derivatives
  • Lactam
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Carboxylic acid derivative
  • Oxacycle
  • Organofluoride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Amine
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
  • 3-\{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl\}-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl hexadecanoate (CHEBI:83810 )
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 Solubility0.007 g/LALOGPS
logP8.12ALOGPS
logP8.68ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)8.76ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area88.24 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity189.63 m³·mol⁻¹ChemAxon
Polarizability80.2 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, Positivesplash10-066r-0150709000-9d92106a80a048849d34Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-0390500000-4892c63fa8dc1cedd21dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4j-3942601000-570224c7d1127b253d96Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bt9-0030905000-5a7814cb354dfe9286d2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-07g0-0291804000-6b1f16ecdbb4d949c392Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-1194000000-508ea5dcde3d5be7fb4fSpectrum
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 ID83810
PubChem Compound ID23724979
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available