Butirosin disulfate (CHEM018344)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:10:21 UTC
Update Date2016-11-09 01:15:47 UTC
Accession NumberCHEM018344
Identification
Common NameButirosin disulfate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2S)-4-Amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-{[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-{[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-hydroxycyclohexyl]-2-hydroxybutanimidate; bis(sulfate)Generator
(2S)-4-Amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-{[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-{[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-hydroxycyclohexyl]-2-hydroxybutanimidate; bis(sulphate)Generator
(2S)-4-Amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-{[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-{[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-hydroxycyclohexyl]-2-hydroxybutanimidic acid; bis(sulphuric acid)Generator
ButirosinMeSH
Sulfate, anhydrous butirosinMeSH
Sulfate, butirosinMeSH
Anhydrous butirosin sulfateMeSH
Butirosin aMeSH
ButirosinsMeSH
Sulphate, butirosinMeSH
Butirosin bMeSH
Butirosin sulfateMeSH
Butirosin sulfate, anhydrousMeSH
Butirosin sulphateMeSH
Chemical FormulaC21H45N5O20S2
Average Molecular Mass751.730 g/mol
Monoisotopic Mass751.210 g/mol
CAS Registry Number51022-98-1
IUPAC Name(2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-{[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-{[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-hydroxycyclohexyl]-2-hydroxybutanimidic acid; bis(sulfuric acid)
Traditional Name(2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-{[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-{[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-hydroxycyclohexyl]-2-hydroxybutanimidic acid; bis(sulfuric acid)
SMILESOS(O)(=O)=O.OS(O)(=O)=O.[H][C@](O)(CCN)C(O)=N[C@]1([H])C[C@]([H])(N)[C@@]([H])(O[C@@]2([H])O[C@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@@]2([H])O)[C@@]1([H])O
InChI IdentifierInChI=1S/C21H41N5O12.2H2O4S/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21;2*1-5(2,3)4/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34);2*(H2,1,2,3,4)/t6-,7+,8-,9+,10+,11+,12-,13+,14+,15+,16+,17+,18+,20+,21-;;/m0../s1
InChI KeyJBEJXNWZBGTDKN-FYDFBJBJSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 4,5-disubstituted 2-deoxystreptamines. These are 2-deoxystreptamine aminoglycosides that are glycosidically linked to a pyranose of furanose unit at the C4- and C5-positions.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct Parent4,5-disubstituted 2-deoxystreptamines
Alternative Parents
Substituents
  • 4,5-disubstituted 2-deoxystreptamine
  • Gamma amino acid or derivatives
  • O-glycosyl compound
  • Glycosyl compound
  • Aminocyclitol or derivatives
  • Sulfuric acid
  • Cyclohexanol
  • Cyclohexylamine
  • Cyclitol or derivatives
  • N-acyl-amine
  • Oxane
  • Monosaccharide
  • Fatty amide
  • Fatty acyl
  • Cyclic alcohol
  • Organic sulfuric acid or derivatives
  • 1,3-aminoalcohol
  • Tetrahydrofuran
  • 1,2-aminoalcohol
  • Amino acid or derivatives
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid derivative
  • Acetal
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Amine
  • Primary amine
  • Primary aliphatic amine
  • Primary alcohol
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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 Solubility122 g/LALOGPS
logP-2.9ALOGPS
logP-9.7ChemAxon
logS-0.66ALOGPS
pKa (Strongest Acidic)1.79ChemAxon
pKa (Strongest Basic)10ChemAxon
Physiological Charge4ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area315.2 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity124.4 m³·mol⁻¹ChemAxon
Polarizability55.42 ųChemAxon
Number of Rings3ChemAxon
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, Positivesplash10-0udi-0000000900-3c70509b81cb12f8a909Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000900-3c70509b81cb12f8a909Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0000000900-3c70509b81cb12f8a909Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000000900-7cbda204d8180f876486Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0000000900-7cbda204d8180f876486Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0000000900-7cbda204d8180f876486Spectrum
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 ID60196265
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available