Metabolite 2-desmethyltrimetazidine O-sulphate

Name
2-desmethyltrimetazidine O-sulphate
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 331.36
Monoisotopic: 331.096931094
Chemical Formula
C13H19N2O6S
InChI Key
UTLBXUGJSWUNDQ-UHFFFAOYSA-M
InChI
InChI=1S/C13H20N2O6S/c1-19-11-4-3-10(9-15-7-5-14-6-8-15)12(13(11)20-2)21-22(16,17)18/h3-4,14H,5-9H2,1-2H3,(H,16,17,18)/p-1
IUPAC Name
2,3-dimethoxy-6-[(piperazin-1-yl)methyl]phenyl sulfate
SMILES
COC1=C(OC)C(OS([O-])(=O)=O)=C(CN2CCNCC2)C=C1
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-156.64272
predicted
DeepCCS 1.0 (2019)
[M+H]+159.0008
predicted
DeepCCS 1.0 (2019)
[M+Na]+165.9228
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.46 mg/mLALOGPS
logP-0.42ALOGPS
logP-0.93Chemaxon
logS-2.4ALOGPS
pKa (Strongest Acidic)-2Chemaxon
pKa (Strongest Basic)9.21Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area100.16 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity79.13 m3·mol-1Chemaxon
Polarizability31.6 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon