Metabolite Hydroxyanastrozole glucuronide metabolite

Name

Hydroxyanastrozole glucuronide metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 485.497
Monoisotopic: 485.191048229

Chemical Formula

C₂₃H₂₇N₅O₇

InChI Key

RCRSVHSRIMHUKO-JUVIALTQSA-N

InChI

InChI=1S/C23H27N5O7/c1-22(2,8-24)14-4-13(7-28-12-26-11-27-28)5-15(6-14)23(3,9-25)10-34-21-18(31)16(29)17(30)19(35-21)20(32)33/h4-6,11-12,16-19,21,29-31H,7,10H2,1-3H3,(H,32,33)/t16-,17-,18+,19-,21?,23?/m0/s1

IUPAC Name

(2S,3S,4S,5R)-6-{2-cyano-2-[3-(1-cyano-1-methylethyl)-5-[(1H-1,2,4-triazol-1-yl)methyl]phenyl]-2-methylethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

CC(C)(C#N)C1=CC(CN2C=NC=N2)=CC(=C1)C(C)(COC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C#N

Reactions

Anastrozole

Hydroxyanastrozole
- Hydroxyanastrozole
  
  Hydroxyanastrozole glucuronide metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-02h3-0053900000-34b93f143650de3d28d4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0000900000-2f4028c030967688ea34
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014l-0091300000-85234813a03369dcc488
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fyk-1222900000-f7142100f8a68a29d481
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0091200000-2788168da93ba6c126af
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-017i-3173900000-f6127c1df29addfe36a3

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	206.79515	predicted	DeepCCS 1.0 (2019)
[M+H]+	208.6562	predicted	DeepCCS 1.0 (2019)
[M+Na]+	214.62694	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 58994966
ChEBI: 143329
ChEMBL: CHEMBL3544903

Predicted Properties

Property	Value	Source
Water Solubility	0.278 mg/mL	ALOGPS
logP	0.76	ALOGPS
logP	-0.022	Chemaxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	2.92	Chemaxon
pKa (Strongest Basic)	1.94	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	11	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	194.74 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	131.53 m³·mol^-1	Chemaxon
Polarizability	47.93 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Hydroxyanastrozole glucuronide metabolite

Structure for Hydroxyanastrozole glucuronide metabolite

Collision Cross Sections (CCS)