Metabolite 2′,2′-difluorodeoxyuridine monophosphate

Name

2′,2′-difluorodeoxyuridine monophosphate

Description

Not Available

Structure

Similar Structures

Synonyms

2´-deoxy-2´,2´-difluorouridine monophosphate / Difluorodeoxyuridine monophosphate

UNII

Not Available

CAS number

Not Available

Weight

Average: 344.1628
Monoisotopic: 344.02210826

Chemical Formula

C₉H₁₁F₂N₂O₈P

InChI Key

APSMIPKDENVCML-WETFRILZSA-N

InChI

InChI=1S/C9H11F2N2O8P/c10-9(11)6(15)4(3-20-22(17,18)19)21-7(9)13-2-1-5(14)12-8(13)16/h1-2,4,6-7,15H,3H2,(H,12,14,16)(H2,17,18,19)/t4-,6-,7?/m1/s1

IUPAC Name

{[(2R,3R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid

SMILES

O[C@@H]1[C@@H](COP(O)(O)=O)OC(N2C=CC(=O)NC2=O)C1(F)F

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0002-9400000000-92ebf5541a13bc94365c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0009000000-59f7a0f2cf7fc1291b4c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-1900000000-3fe30a6b38f6c0403ad5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0096-4009000000-04d86c796e4636564bce
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-4921000000-e7febc2ef7d1c95d6f11
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9000000000-7668c16c8760aa7f62b8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004l-9000000000-8f241c7ee3e73fead731

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	152.33214	predicted	DeepCCS 1.0 (2019)
[M+H]+	154.75583	predicted	DeepCCS 1.0 (2019)
[M+Na]+	161.82863	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties