Metabolite (4S)-2′-Deoxy-2′,2′-difluoro-3,4,5,6-tetrahydrouridine

Name

(4S)-2′-Deoxy-2′,2′-difluoro-3,4,5,6-tetrahydrouridine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 268.217
Monoisotopic: 268.087077885

Chemical Formula

C₉H₁₄F₂N₂O₅

InChI Key

VUDZSIYXZUYWSC-XZBKPIIZSA-N

InChI

InChI=1S/C9H14F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h4-7,14-16H,1-3H2,(H,12,17)/t4-,5+,6-,7-/m1/s1

IUPAC Name

(4S)-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one

SMILES

OC[C@H]1O[C@@H](N2CC[C@H](O)NC2=O)C(F)(F)[C@@H]1O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kb-9050000000-3bddb198e7148297c661
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-016s-2690000000-8485a03e2b3859cdaf79
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-9100000000-15c9101a74f593e690d2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00mp-6910000000-24152d539f1e41ab84c0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kb-9310000000-c4f96195d63aec5c6494
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9310000000-c58a5b16f01f8a927c19

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	153.24623	predicted	DeepCCS 1.0 (2019)
[M+H]+	155.6418	predicted	DeepCCS 1.0 (2019)
[M+Na]+	162.48607	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties