Metabolite 5'-hydroxysulfapyridine-O-glucuronide

Name
5'-hydroxysulfapyridine-O-glucuronide
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 441.41
Monoisotopic: 441.084200378
Chemical Formula
C17H19N3O9S
InChI Key
PCLYHDIVTLEIPJ-UHFFFAOYSA-N
InChI
InChI=1S/C17H19N3O9S/c18-8-1-4-10(5-2-8)30(26,27)20-11-6-3-9(7-19-11)28-17-14(23)12(21)13(22)15(29-17)16(24)25/h1-7,12-15,17,21-23H,18H2,(H,19,20)(H,24,25)
IUPAC Name
6-{[6-(4-aminobenzenesulfonamido)pyridin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=N1
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Not Available
Predicted Properties
PropertyValueSource
Water Solubility4.39 mg/mLALOGPS
logP-0.5ALOGPS
logP-1.6Chemaxon
logS-2ALOGPS
pKa (Strongest Acidic)2.97Chemaxon
pKa (Strongest Basic)2.02Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count11Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area201.53 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity99.74 m3·mol-1Chemaxon
Polarizability41.35 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon