Metabolite N4-acetyl-5'-hydroxysulfapyridine-O-glucuronide

Name
N4-acetyl-5'-hydroxysulfapyridine-O-glucuronide
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 471.44
Monoisotopic: 471.094765062
Chemical Formula
C18H21N3O10S
InChI Key
SMMSFAJZMQEKPN-UHFFFAOYSA-N
InChI
InChI=1S/C18H21N3O10S/c1-21(27)9-2-5-11(6-3-9)32(28,29)20-12-7-4-10(8-19-12)30-18-15(24)13(22)14(23)16(31-18)17(25)26/h2-8,13-16,18,21-24H,1H3,(H,19,20)(H,25,26)
IUPAC Name
3,4,5-trihydroxy-6-({6-[4-(methylnitroso)benzenesulfonamido]pyridin-3-yl}oxy)oxane-2-carboxylic acid
SMILES
CN(=O)C1=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 Solubility3.82 mg/mLALOGPS
logP1.25ALOGPS
logP-6.5Chemaxon
logS-2.1ALOGPS
pKa (Strongest Acidic)2.9Chemaxon
pKa (Strongest Basic)4.63Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count11Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area216.05 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity115.51 m3·mol-1Chemaxon
Polarizability44.48 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon