ContaminantDB: pamidronic acid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 11:54:42 UTC

Update Date

2026-05-14 16:25:10 UTC

Accession Number

CHEM044241

Identification

Common Name

pamidronic acid

Class

Small Molecule

Description

A 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 Type

Human Neurotoxin

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(R)-Paliperidone hexadecanoate	ChEBI
Xeplion	Kegg
Trevicta	Kegg
(R)-Paliperidone hexadecanoic acid	Generator
(R)-Paliperidone palmitic acid	Generator
9 Hydroxy risperidone	MeSH
Invega sustenna	MeSH
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-one	MeSH
9-Hydroxy-risperidone	MeSH
Palmitate, paliperidone	MeSH
9-OH-Risperidone	MeSH
Invega	MeSH
Sustenna, invega	MeSH
9 Hydroxyrisperidone	MeSH
9 OH Risperidone	MeSH
9-Hydroxyrisperidone	MeSH
Paliperidone	MeSH
(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 acid	Generator

Chemical Formula

C₃₉H₅₇FN₄O₄

Average Molecular Mass

664.907 g/mol

Monoisotopic Mass

664.436 g/mol

CAS Registry Number

199739-10-1

IUPAC Name

(3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid

Traditional Name

paliperidone palmitate

SMILES

[H][C@]1(CCCN2C(=O)C(CCN3CCC(CC3)C3=NOC4=C3C=CC(F)=C4)=C(C)N=C12)OC(=O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=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 Key

VOMKSBFLAZZBOW-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridopyrimidines

Sub Class

Not Available

Direct Parent

Pyridopyrimidines

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 Framework

Aromatic 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

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.007 g/L	ALOGPS
logP	8.12	ALOGPS
logP	8.68	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	8.76	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	88.24 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	189.63 m³·mol⁻¹	ChemAxon
Polarizability	80.2 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-066r-0150709000-9d92106a80a048849d34	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-0390500000-4892c63fa8dc1cedd21d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4j-3942601000-570224c7d1127b253d96	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0bt9-0030905000-5a7814cb354dfe9286d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-07g0-0291804000-6b1f16ecdbb4d949c392	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-1194000000-508ea5dcde3d5be7fb4f	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

83810

PubChem Compound ID

23724979

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

pamidronic acid (CHEM044241)

Structure for CHEM044241: pamidronic acid