Metabolite R406 N-glucuronide

Name

R406 N-glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 662.584
Monoisotopic: 662.198398625

Chemical Formula

C₂₈H₃₁FN₆O₁₂

InChI Key

UBUGQRMXWLGJNJ-JFNLGUQQSA-N

InChI

InChI=1S/C28H31FN6O12/c1-28(2)26(41)35(47-25-19(38)17(36)18(37)21(45-25)24(39)40)23-13(46-28)6-7-16(33-23)32-22-12(29)10-30-27(34-22)31-11-8-14(42-3)20(44-5)15(9-11)43-4/h6-10,17-19,21,25,36-38H,1-5H3,(H,39,40)(H2,30,31,32,33,34)/t17-,18-,19+,21-,25?/m0/s1

IUPAC Name

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

SMILES

COC1=CC(NC2=NC=C(F)C(NC3=NC4=C(OC(C)(C)C(=O)N4OC4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)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	splash10-000i-0000901000-7b819e511ca0226a2f34
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03dl-0000009000-2cdfb4377e98d3bc7cae
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-02vs-0400739000-cd8b88b6b2b8fe5c9488
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-4200349000-c59ab3f6526035425a53
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-02ta-0000293000-4e345529211bfb09675f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00ku-4900535000-7bbb1b2f89d36a3485ad

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	237.38576	predicted	DeepCCS 1.0 (2019)
[M+H]+	239.21065	predicted	DeepCCS 1.0 (2019)
[M+Na]+	245.15329	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.381 mg/mL	ALOGPS
logP	2.58	ALOGPS
logP	1.05	Chemaxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.12	Chemaxon
pKa (Strongest Basic)	2.49	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	17	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	236.41 Å²	Chemaxon
Rotatable Bond Count	10	Chemaxon
Refractivity	154 m³·mol^-1	Chemaxon
Polarizability	63.3 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 R406 N-glucuronide

Structure for R406 N-glucuronide

Collision Cross Sections (CCS)