Metabolite Clozapine 5-N-glucuronide

Name
Clozapine 5-N-glucuronide
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 502.947
Monoisotopic: 502.161912323
Chemical Formula
C24H27ClN4O6
InChI Key
YWWIDMPXCSUNRD-VZWAGXQNSA-N
InChI
InChI=1S/C24H27ClN4O6/c1-27-8-10-28(11-9-27)22-14-4-2-3-5-16(14)29(17-7-6-13(25)12-15(17)26-22)23-20(32)18(30)19(31)21(35-23)24(33)34/h2-7,12,18-21,23,30-32H,8-11H2,1H3,(H,33,34)/t18-,19-,20+,21-,23+/m1/s1
IUPAC Name
(2R,3R,4R,5S,6S)-6-[6-chloro-10-(4-methylpiperazin-1-yl)-2,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
CN1CCN(CC1)C1=NC2=C(C=CC(Cl)=C2)N([C@H]2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)C2=CC=CC=C12
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-000i-9007400000-3fffd28afaba2c0b6622
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fb9-0009050000-3fff121d62723a3f5f47
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0004190000-8230e417a5d821077ceb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-c1b7e131111456dc5da2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ge9-0209430000-0070499bebf6b297abdd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0093000000-7b96ecfb72897c16bab8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fai-7359220000-600f060d74676ebc69cb
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-216.9002578
predicted
DarkChem Lite v0.1.0
[M-H]-205.59697
predicted
DeepCCS 1.0 (2019)
[M+H]+217.5928578
predicted
DarkChem Lite v0.1.0
[M+H]+207.42188
predicted
DeepCCS 1.0 (2019)
[M+Na]+217.2471578
predicted
DarkChem Lite v0.1.0
[M+Na]+213.02768
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060901
ChemSpider
30778608
ChEBI
193904
ZINC
ZINC000095618755
Predicted Properties
PropertyValueSource
Water Solubility0.557 mg/mLALOGPS
logP1.12ALOGPS
logP-1.2Chemaxon
logS-3ALOGPS
pKa (Strongest Acidic)2.91Chemaxon
pKa (Strongest Basic)7.34Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area129.3 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity129.78 m3·mol-1Chemaxon
Polarizability51.03 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon