Metabolite Voriconazole O-glucuronide derivative (1)

Name

Voriconazole O-glucuronide derivative (1)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 399.3278
Monoisotopic: 399.107792772

Chemical Formula

C₁₆H₁₈FN₃O₈

InChI Key

XNZQDIJYTGCNLO-SHIOMWLHSA-N

InChI

InChI=1S/C16H18FN3O8/c17-9-3-7(1-2-8(9)10(21)4-20-6-18-5-19-20)27-16-13(24)11(22)12(23)14(28-16)15(25)26/h1-3,5-6,10-14,16,21-24H,4H2,(H,25,26)/t10?,11-,12-,13+,14-,16?/m0/s1

IUPAC Name

(2S,3S,4S,5R)-6-{3-fluoro-4-[1-hydroxy-2-(1H-1,2,4-triazol-1-yl)ethyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

OC(CN1C=NC=N1)C1=C(F)C=C(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1

Reactions

Voriconazole

Voriconazole N-Oxide
- Voriconazole N-Oxide
  
  UK-51,060
  - UK-51,060
    
    UK-215,364
    - UK-215,364
      
      Voriconazole O-glucuronide derivative (1)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0560-0911100000-2c15128658b206205764
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0wc1-0269000000-a6e84332cfe4ea05cfed
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fh9-1239100000-8abb26a4fea26d0f20a5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0016-6479000000-76331080f341dd5fa458
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-7549000000-bc1e0c802732e4fc6cb5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0uxr-3955000000-c29b0c2ce83146d43208

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	179.98561	predicted	DeepCCS 1.0 (2019)
[M+H]+	182.38118	predicted	DeepCCS 1.0 (2019)
[M+Na]+	188.4531	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	5.56 mg/mL	ALOGPS
logP	-1.1	ALOGPS
logP	-1.6	Chemaxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.15	Chemaxon
pKa (Strongest Basic)	1.98	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	10	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	167.39 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	98.92 m³·mol^-1	Chemaxon
Polarizability	35.28 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Voriconazole O-glucuronide derivative (1)

Structure for Voriconazole O-glucuronide derivative (1)

Collision Cross Sections (CCS)