Metabolite Anastrozole glucuronide metabolite

Name

Anastrozole glucuronide metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 487.513
Monoisotopic: 487.206698294

Chemical Formula

C₂₃H₂₉N₅O₇

InChI Key

NXUHVESOXKLBGA-DAZJWRSOSA-N

InChI

InChI=1S/C23H29N5O7/c1-22(2,9-24)14-5-13(6-15(7-14)23(3,4)10-25)8-27-12-28(11-26-27)35-21-18(31)16(29)17(30)19(34-21)20(32)33/h5-7,11,16-19,21,29-31H,8,12H2,1-4H3,(H,32,33)/t16-,17-,18+,19-,21?/m0/s1

IUPAC Name

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

SMILES

CC(C)(C#N)C1=CC(=CC(CN2CN(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=N2)=C1)C(C)(C)C#N

Reactions

Anastrozole

Anastrozole glucuronide metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000l-0000900000-a66d576984e9594f5a5e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052r-0110900000-2324ac0e2a9a140a51c5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f79-0041900000-ab766f5b37251d3c24a1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00lr-2292600000-1e660c30559a85a6e615
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01p9-0094400000-a54b5b852aabda949190
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dl-0191100000-8102a9f2e056edf25e44

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	210.07552	predicted	DeepCCS 1.0 (2019)
[M+H]+	211.90044	predicted	DeepCCS 1.0 (2019)
[M+Na]+	217.53769	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.193 mg/mL	ALOGPS
logP	1.23	ALOGPS
logP	0.18	Chemaxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.42	Chemaxon
pKa (Strongest Basic)	2.74	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	12	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	182.87 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	119.98 m³·mol^-1	Chemaxon
Polarizability	49.43 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 Anastrozole glucuronide metabolite

Structure for Anastrozole glucuronide metabolite

Collision Cross Sections (CCS)