Metabolite 4-Hydroxyvoriconazole 4-O-glucuronide

Name

4-Hydroxyvoriconazole 4-O-glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 541.434
Monoisotopic: 541.14204732

Chemical Formula

C₂₂H₂₂F₃N₅O₈

InChI Key

RTNOBOYTQNLUHP-ORKWUBDLSA-N

InChI

InChI=1S/C22H22F3N5O8/c23-10-1-2-11(13(24)3-10)22(36,6-30-9-27-8-29-30)12(15-14(25)4-26-7-28-15)5-37-21-18(33)16(31)17(32)19(38-21)20(34)35/h1-4,7-9,12,16-19,21,31-33,36H,5-6H2,(H,34,35)/t12-,16-,17-,18+,19-,21?,22-/m0/s1

IUPAC Name

(2S,3S,4S,5R)-6-[(2R)-3-(2,4-difluorophenyl)-2-(5-fluoropyrimidin-4-yl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

O[C@H]1C(OC[C@@H](C2=NC=NC=C2F)[C@](O)(CN2C=NC=N2)C2=C(F)C=C(F)C=C2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O

Reactions

Voriconazole

4-Hydroxyvoriconazole
- 4-Hydroxyvoriconazole
  
  4-Hydroxyvoriconazole 4-O-glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-059x-9422320000-d36a580e8a528f3e7188
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-006x-0103090000-fdb7b496271496a919ce
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006x-0000590000-191cdbe67f1b4f04ab16
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-7311970000-040eba85ff934b3d5a3c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-015c-7312940000-ac32dd238b9b417591f5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-9100510000-aeba6ecb8d7a24becf81
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014r-5393300000-02febea10e8cf3a64f36

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	206.26222	predicted	DeepCCS 1.0 (2019)
[M+H]+	208.29335	predicted	DeepCCS 1.0 (2019)
[M+Na]+	214.03375	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.674 mg/mL	ALOGPS
logP	-0.27	ALOGPS
logP	-1.2	Chemaxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	2.97	Chemaxon
pKa (Strongest Basic)	1.96	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	12	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	193.17 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	129.33 m³·mol^-1	Chemaxon
Polarizability	46.69 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite 4-Hydroxyvoriconazole 4-O-glucuronide

Structure for 4-Hydroxyvoriconazole 4-O-glucuronide

Collision Cross Sections (CCS)