Methicillin sodium hydrate (CHEM018586)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:21:51 UTC
Update Date2016-11-09 01:15:50 UTC
Accession NumberCHEM018586
Identification
Common NameMethicillin sodium hydrate
ClassSmall Molecule
Description
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Sodium (2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrateChEBI
Sodium 6beta-(2,6-dimethoxybenzamido)penicillanate hydrateChEBI
Sodium methicillin monohydrateChEBI
Meticillin sodiumKegg
StaphcillinKegg
Sodium (2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid hydric acidGenerator
Sodium 6b-(2,6-dimethoxybenzamido)penicillanate hydrateGenerator
Sodium 6b-(2,6-dimethoxybenzamido)penicillanic acid hydric acidGenerator
Sodium 6beta-(2,6-dimethoxybenzamido)penicillanic acid hydric acidGenerator
Sodium 6β-(2,6-dimethoxybenzamido)penicillanate hydrateGenerator
Sodium 6β-(2,6-dimethoxybenzamido)penicillanic acid hydric acidGenerator
Sodium methicillin monohydric acidGenerator
Methicillin sodium monohydric acidGenerator
Sodium;(2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydric acidGenerator
CSL Brand OF methicillin sodiumMeSH
Methicillin sodiumMeSH
MeticillinMeSH
Methicillin monohydrate, monosodium saltMeSH
MethicillinMeSH
MetinMeSH
Penicillin, dimethoxyphenylMeSH
Dimethoxyphenyl penicillinMeSH
Methicillin hydrate, monosodium saltMeSH
Chemical FormulaC17H21N2NaO7S
Average Molecular Mass420.410 g/mol
Monoisotopic Mass420.097 g/mol
CAS Registry Number7246-14-2
IUPAC Namesodium N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2,6-dimethoxybenzene-1-carboximidate hydrate
Traditional Namesodium N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2,6-dimethoxybenzenecarboximidate hydrate
SMILESO.[Na+].[H][C@]12SC(C)(C)[C@@]([H])(N1C(=O)[C@@]2([H])N=C([O-])C1=C(OC)C=CC=C1OC)C(O)=O
InChI IdentifierInChI=1S/C17H20N2O6S.Na.H2O/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4;;/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23);;1H2/q;+1;/p-1/t11-,12+,15-;;/m1../s1
InChI KeyNRZPASQBOYNGHR-HWROMZCQSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDipeptides
Alternative Parents
Substituents
  • Alpha-dipeptide
  • Penicillin
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid or derivatives
  • Dimethoxybenzene
  • M-dimethoxybenzene
  • Benzamide
  • Benzoic acid or derivatives
  • Phenol ether
  • Penam
  • Phenoxy compound
  • Benzoyl
  • Anisole
  • Methoxybenzene
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Thiazolidine
  • Beta-lactam
  • Tertiary carboxylic acid amide
  • Azetidine
  • Carboxamide group
  • Carboxylic acid salt
  • Lactam
  • Secondary carboxylic acid amide
  • Thioether
  • Hemithioaminal
  • Dialkylthioether
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Ether
  • Carboxylic acid
  • Organic alkali metal salt
  • Organic salt
  • Organic oxygen compound
  • Carbonyl group
  • Organic sodium salt
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organonitrogen compound
  • Organic zwitterion
  • Organic nitrogen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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 Solubility0.19 g/LALOGPS
logP2.16ALOGPS
logP1.6ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)2.96ChemAxon
pKa (Strongest Basic)-0.076ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area111.49 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity104.47 m³·mol⁻¹ChemAxon
Polarizability36.59 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 IDDBSALT001467
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 ID34836
PubChem Compound ID441237
Kegg Compound IDC13973
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available