Metabolite 5-fluorodeoxyuridine monophosphate (5-FdUMP)

Name

5-fluorodeoxyuridine monophosphate (5-FdUMP)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 326.173
Monoisotopic: 326.031530515

Chemical Formula

C₉H₁₂FN₂O₈P

InChI Key

HFEKDTCAMMOLQP-UHFFFAOYSA-N

InChI

InChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)

IUPAC Name

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

SMILES

OC1CC(OC1COP(O)(O)=O)N1C=C(F)C(=O)NC1=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0889000000-979588e6e58d5de30cdb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-3059000000-874a7a4356636f4f96f2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000t-9520000000-f334b6cbec0987952ae4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9000000000-fc9f6a51e9b5ca3dc728
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-053i-1910000000-734ae825191d3fdb321a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9200000000-0e2003a244d96bda255a

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	150.72145	predicted	DeepCCS 1.0 (2019)
[M+H]+	153.07954	predicted	DeepCCS 1.0 (2019)
[M+Na]+	159.17273	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties