Metabolite 2',2'-Difluorodeoxyuridine

Name

2',2'-Difluorodeoxyuridine

Description

Not Available

Structure

Similar Structures

Synonyms

2´-deoxy-2´,2´-difluorouridine

UNII

Y30D8SIL1I

CAS number

Not Available

Weight

Average: 264.185
Monoisotopic: 264.055777756

Chemical Formula

C₉H₁₀F₂N₂O₅

InChI Key

FIRDBEQIJQERSE-QPPQHZFASA-N

InChI

InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7-/m1/s1

IUPAC Name

1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

SMILES

OC[C@H]1O[C@@H](N2C=CC(=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	splash10-014i-0290000000-9cc071e9ed6e4cd28782
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-8900000000-b1880422640b5c0f8782
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03kl-0890000000-6f79fe2498ab27a105f9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gbc-8920000000-302b33535d5f1ebe636d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03ml-2930000000-496d3ebc7221f3ce2962
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9210000000-b78c9b126c0cd9771fdd

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	148.94197	predicted	DeepCCS 1.0 (2019)
[M+H]+	151.33755	predicted	DeepCCS 1.0 (2019)
[M+Na]+	158.15248	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties