Metabolite 6-β-Hydroxygliclazide

Name
6-β-Hydroxygliclazide
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 339.41
Monoisotopic: 339.125277342
Chemical Formula
C15H21N3O4S
InChI Key
VUUZEWXIRFGRFE-IACUBPJLSA-N
InChI
InChI=1S/C15H21N3O4S/c1-10-2-5-12(6-3-10)23(21,22)17-15(20)16-18-8-11-4-7-14(19)13(11)9-18/h2-3,5-6,11,13-14,19H,4,7-9H2,1H3,(H2,16,17,20)/t11-,13+,14+/m0/s1
IUPAC Name
N'-[(3aS,4R,6aR)-4-hydroxy-octahydrocyclopenta[c]pyrrol-2-yl]-N-(4-methylbenzenesulfonyl)carbamimidic acid
SMILES
[H][C@@]1(O)CC[C@@]2([H])CN(C[C@@]12[H])N=C(O)NS(=O)(=O)C1=CC=C(C)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0906000000-afd4dddba56ff2c79c81
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fe0-2956000000-5546784e47997720b2d5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-3329000000-b3f177f40dbdb3b03a04
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-1900000000-c38ec5fdbbf2f239c548
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9632000000-259fb3d89729dab55e79
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-5901000000-04dbe760eb0a49c0dd23
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-181.67497
predicted
DeepCCS 1.0 (2019)
[M+H]+184.07051
predicted
DeepCCS 1.0 (2019)
[M+Na]+189.98305
predicted
DeepCCS 1.0 (2019)
ChemSpider
24698279
ChEMBL
CHEMBL477947
ZINC
ZINC000040916117
Predicted Properties
PropertyValueSource
Water Solubility0.776 mg/mLALOGPS
logP0.44ALOGPS
logP1.21Chemaxon
logS-2.6ALOGPS
pKa (Strongest Acidic)2.37Chemaxon
pKa (Strongest Basic)-2.4Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area102.23 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity85.97 m3·mol-1Chemaxon
Polarizability34.78 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon