Metabolite R406

Name

R406

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 470.4536
Monoisotopic: 470.171396081

Chemical Formula

C₂₂H₂₃FN₆O₅

InChI Key

NHHQJBCNYHBUSI-UHFFFAOYSA-N

InChI

InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30)

IUPAC Name

6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

SMILES

COC1=CC(NC2=NC=C(F)C(NC3=NC4=C(OC(C)(C)C(=O)N4)C=C3)=N2)=CC(OC)=C1OC

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	splash10-00di-0000900000-335c8e247be1d45fcacd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0000900000-396864a0a5ea54357d74
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-1000900000-096f4c3e738201d6baef
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-9000400000-2059938f45047d812f08
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uk9-1006900000-f1df70021f833f92ef7a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0kcr-0339800000-85b51d91823339ff2b5e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0000900000-335c8e247be1d45fcacd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0000900000-74039ad91998b097a68c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-1000900000-0c1d16d23d921eb80566
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-9000400000-962ee261cda983667bdc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0kcu-0548900000-67ec07b1601d30745df7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0pi9-1008900000-07044c9987fd54089529
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	209.1852	predicted	DeepCCS 1.0 (2019)
[M-H]-	209.1852	predicted	DeepCCS 1.0 (2019)
[M+H]+	211.57423	predicted	DeepCCS 1.0 (2019)
[M+H]+	211.57423	predicted	DeepCCS 1.0 (2019)
[M+Na]+	218.0372	predicted	DeepCCS 1.0 (2019)
[M+Na]+	218.0372	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 9388620
BindingDB: 60665
ChEBI: 91348
ChEMBL: CHEMBL475251
ZINC: ZINC000006745792
PDBe Ligand: 585
Wikipedia: Fostamatinib

Predicted Properties

Property	Value	Source
Water Solubility	0.0291 mg/mL	ALOGPS
logP	3.84	ALOGPS
logP	3.63	Chemaxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	10.9	Chemaxon
pKa (Strongest Basic)	2.77	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	10	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	128.75 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	122 m³·mol^-1	Chemaxon
Polarizability	45.81 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite R406

Structure for R406

Collision Cross Sections (CCS)