Metabolite O-Glucuronidated metabolite, Fluconazole

Name
O-Glucuronidated metabolite, Fluconazole
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 482.401
Monoisotopic: 482.136153334
Chemical Formula
C19H20F2N6O7
InChI Key
GJQIGLSHRFZUJD-PDHYLSHYSA-N
InChI
InChI=1S/C19H20F2N6O7/c20-10-1-2-11(12(21)3-10)19(4-26-8-22-6-24-26,5-27-9-23-7-25-27)34-18-15(30)13(28)14(29)16(33-18)17(31)32/h1-3,6-9,13-16,18,28-30H,4-5H2,(H,31,32)/t13-,14-,15+,16-,18?/m0/s1
IUPAC Name
(2S,3S,4S,5R)-6-{[2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
O[C@@H]1[C@@H](O)C(OC(CN2C=NC=N2)(CN2C=NC=N2)C2=C(F)C=C(F)C=C2)O[C@@H]([C@H]1O)C(O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-02ai-0012900000-26f8323b7a305b19eaba
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0101900000-a847211c8b6274d9b65b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-05gr-3172900000-141e4318b30c1cfcc145
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014j-9402200000-5f5067526db3bf6d9784
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0avi-8495600000-31c8f738d81fe9a12537
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05fu-9372300000-e2e9493f81d9c7c52e0a
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-198.65558
predicted
DeepCCS 1.0 (2019)
[M+H]+201.05115
predicted
DeepCCS 1.0 (2019)
[M+Na]+206.96367
predicted
DeepCCS 1.0 (2019)
ChemSpider
76827163
Predicted Properties
PropertyValueSource
Water Solubility3.1 mg/mLALOGPS
logP-0.31ALOGPS
logP-1.3Chemaxon
logS-2.2ALOGPS
pKa (Strongest Acidic)3.1Chemaxon
pKa (Strongest Basic)2.23Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count11Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area177.87 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity129.48 m3·mol-1Chemaxon
Polarizability42.07 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon