Piperacillin sodium salt (CHEM020181)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:53:14 UTC
Update Date2016-11-09 01:16:09 UTC
Accession NumberCHEM020181
Identification
Common NamePiperacillin sodium salt
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Sodium (2R)-N-[(2R,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)(hydroxy)methylidene]amino}-2-phenylethanecarboximidic acidGenerator
Chemical FormulaC23H26N5NaO7S
Average Molecular Mass539.540 g/mol
Monoisotopic Mass539.145 g/mol
CAS Registry Number59703-84-3
IUPAC Namesodium (2R)-N-[(2R,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)(hydroxy)methylidene]amino}-2-phenylethanecarboximidate
Traditional Namesodium (2R)-N-[(2R,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)(hydroxy)methylidene]amino}-2-phenylethanecarboximidate
SMILES[Na+].[H][C@](N=C(O)N1CCN(CC)C(=O)C1=O)(C([O-])=N[C@]1([H])C(=O)N2[C@]1([H])SC(C)(C)[C@@]2([H])C(O)=O)C1=CC=CC=C1
InChI IdentifierInChI=1S/C23H27N5O7S.Na/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28;/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34);/q;+1/p-1/t13-,14-,15-,20-;/m1./s1
InChI KeyWCMIIGXFCMNQDS-UVINOEOUSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentPeptides
Alternative Parents
Substituents
  • Alpha peptide
  • Penicillin
  • N-acyl-alpha amino acid or derivatives
  • N-carbamoyl-alpha-amino acid or derivatives
  • Alpha-amino acid amide
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Phenylacetamide
  • Piperazine-1-carboxamide
  • Dioxopiperazine
  • Penam
  • N-acyl urea
  • Ureide
  • N-alkylpiperazine
  • Monocyclic benzene moiety
  • 1,4-diazinane
  • Piperazine
  • Benzenoid
  • Thiazolidine
  • Tertiary carboxylic acid amide
  • Dicarboximide
  • Beta-lactam
  • Secondary carboxylic acid amide
  • Urea
  • Carboxylic acid salt
  • Lactam
  • Carboxamide group
  • Azetidine
  • Carbonic acid derivative
  • Organic alkali metal salt
  • Azacycle
  • Thioether
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Hemithioaminal
  • Dialkylthioether
  • Carboxylic acid
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organic sodium salt
  • Organic salt
  • 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 Solubility0.13 g/LALOGPS
logP1.73ALOGPS
logP1.38ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)2.46ChemAxon
pKa (Strongest Basic)-0.27ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area166.24 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity137.89 m³·mol⁻¹ChemAxon
Polarizability50.38 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
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, Positivesplash10-0h2b-0893030000-52f53933d4662f5047ccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02tc-1911000000-6d31fe3cf22fa09c0383Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-016u-0900000000-f91910ceb3b2bfe7da5dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ab9-0019100000-8d7f3b7e41043441ac8fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1119300000-a87174952f93ccf68f7cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006y-9000000000-b00449319e68546f652eSpectrum
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 ID60196356
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available