Metabolite R529 O-glucuronide

Name

R529 O-glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 632.558
Monoisotopic: 632.187833941

Chemical Formula

C₂₇H₂₉FN₆O₁₁

InChI Key

JWURLJIMAQXVFK-RKCCTDMXSA-N

InChI

InChI=1S/C27H29FN6O11/c1-27(2)25(40)33-22-12(45-27)5-6-15(32-22)31-21-11(28)9-29-26(34-21)30-10-7-13(41-3)19(14(8-10)42-4)43-24-18(37)16(35)17(36)20(44-24)23(38)39/h5-9,16-18,20,24,35-37H,1-4H3,(H,38,39)(H3,29,30,31,32,33,34,40)/t16-,17-,18+,20-,24?/m0/s1

IUPAC Name

(2S,3S,4S,5R)-6-(4-{[4-({2,2-dimethyl-3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-6-yl}amino)-5-fluoropyrimidin-2-yl]amino}-2,6-dimethoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

COC1=CC(NC2=NC=C(F)C(NC3=NC4=C(OC(C)(C)C(=O)N4)C=C3)=N2)=CC(OC)=C1OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

Reactions

Fostamatinib

R406
- R406
  
  R529
- R406
  
  R406 N-glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0000901000-15fb873f95c9c45d9217
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-07wi-1800659000-48ae303db31c123f8c8b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01q9-0300009000-00f339c69dd3c78bffc8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-02t9-6300195000-5033f3709aa881e1f5b2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-02u0-1200493000-fdd4f917431c4b742e86
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4r-0303791000-6f4838a241f5134e0f03

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	233.98012	predicted	DeepCCS 1.0 (2019)
[M+H]+	235.86865	predicted	DeepCCS 1.0 (2019)
[M+Na]+	241.59914	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.487 mg/mL	ALOGPS
logP	2.42	ALOGPS
logP	1.11	Chemaxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.21	Chemaxon
pKa (Strongest Basic)	2.51	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	16	Chemaxon
Hydrogen Donor Count	7	Chemaxon
Polar Surface Area	235.97 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	149.53 m³·mol^-1	Chemaxon
Polarizability	60.68 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite R529 O-glucuronide

Structure for R529 O-glucuronide

Collision Cross Sections (CCS)