CID 466421

Chembl2448162

Structural Information

Molecular Formula
C11H11FN2O5
SMILES
C#CC1=CN(C(=O)NC1=O)[C@@H]2[C@@H]([C@H]([C@@H](O2)CO)O)F
InChI
InChI=1S/C11H11FN2O5/c1-2-5-3-14(11(18)13-9(5)17)10-7(12)8(16)6(4-15)19-10/h1,3,6-8,10,15-16H,4H2,(H,13,17,18)/t6-,7+,8-,10-/m0/s1
InChIKey
YEEGMPUOCRQFRV-ODHVRURNSA-N
Compound name
5-ethynyl-1-[(2S,3R,4S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

48
Patents

270.0652 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.07248 151.9
[M+Na]+ 293.05442 163.6
[M-H]- 269.05792 150.3
[M+NH4]+ 288.09902 162.6
[M+K]+ 309.02836 159.1
[M+H-H2O]+ 253.06246 138.1
[M+HCOO]- 315.06340 162.0
[M+CH3COO]- 329.07905 196.8
[M+Na-2H]- 291.03987 151.1
[M]+ 270.06465 144.7
[M]- 270.06575 144.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.