UDP-α-D-sulfoquinovopyranose (CHEM042447)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 02:03:05 UTC
Update Date2016-11-09 01:22:40 UTC
Accession NumberCHEM042447
Identification
Common NameUDP-α-D-sulfoquinovopyranose
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(3,4-Dihydroxy-5-{[({[3,4,5-trihydroxy-6-(sulfomethyl)oxan-2-yl phosphonato]oxy}phosphinato)oxy]methyl}oxolan-2-yl)-2-oxo-1,2-dihydropyrimidin-4-olic acidGenerator
1-(3,4-Dihydroxy-5-{[({[3,4,5-trihydroxy-6-(sulphomethyl)oxan-2-yl phosphonato]oxy}phosphinato)oxy]methyl}oxolan-2-yl)-2-oxo-1,2-dihydropyrimidin-4-olateGenerator
1-(3,4-Dihydroxy-5-{[({[3,4,5-trihydroxy-6-(sulphomethyl)oxan-2-yl phosphonato]oxy}phosphinato)oxy]methyl}oxolan-2-yl)-2-oxo-1,2-dihydropyrimidin-4-olic acidGenerator
UDP-Α-D-sulphoquinovopyranoseGenerator
Chemical FormulaC15H21N2O19P2S
Average Molecular Mass627.340 g/mol
Monoisotopic Mass626.995 g/mol
CAS Registry NumberNot Available
IUPAC Name(6-{[({[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}-3,4,5-trihydroxyoxan-2-yl)methanesulfonate
Traditional Name{6-[({[5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxyphosphinato)oxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonate
SMILESOC1C(O)C(OC1COP([O-])(=O)OP([O-])(=O)OC1OC(CS([O-])(=O)=O)C(O)C(O)C1O)N1C=CC(=O)NC1=O
InChI IdentifierInChI=1S/C15H24N2O19P2S/c18-7-1-2-17(15(24)16-7)13-11(22)8(19)5(33-13)3-32-37(25,26)36-38(27,28)35-14-12(23)10(21)9(20)6(34-14)4-39(29,30)31/h1-2,5-6,8-14,19-23H,3-4H2,(H,25,26)(H,27,28)(H,16,18,24)(H,29,30,31)/p-3
InChI KeyFQANCGQCBCUSMI-UHFFFAOYSA-K
Chemical Taxonomy
Description belongs to the class of organic compounds known as pyrimidine nucleotide sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPyrimidine nucleotides
Sub ClassPyrimidine nucleotide sugars
Direct ParentPyrimidine nucleotide sugars
Alternative Parents
Substituents
  • Pyrimidine nucleotide sugar
  • Pyrimidine ribonucleoside diphosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • Organic pyrophosphate
  • Monosaccharide phosphate
  • Pyrimidone
  • Hydropyrimidine
  • Organic phosphoric acid derivative
  • Oxane
  • Phosphoric acid ester
  • Monosaccharide
  • Alkyl phosphate
  • Pyrimidine
  • Heteroaromatic compound
  • Vinylogous amide
  • Alkanesulfonic acid
  • Tetrahydrofuran
  • Sulfonyl
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Urea
  • Secondary alcohol
  • Lactam
  • Azacycle
  • Organoheterocyclic compound
  • Polyol
  • Oxacycle
  • Alcohol
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic anion
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility60.6 g/LALOGPS
logP-0.87ALOGPS
logP-5.3ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)-1.3ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area334.17 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity111.48 m³·mol⁻¹ChemAxon
Polarizability48.12 ųChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 IDNot Available
HMDB IDHMDB0304528
FooDB IDFDB031243
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID24785030
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available