CID 3008874

4-amino-1-((2r,4s,5r)-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-(2,2,2-trifluoro-ethoxymethyl)-1h-pyrimidin-2-one

Structural Information

Molecular Formula
C12H16F3N3O5
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)COCC(F)(F)F)CO)O
InChI
InChI=1S/C12H16F3N3O5/c13-12(14,15)5-22-4-6-2-18(11(21)17-10(6)16)9-1-7(20)8(3-19)23-9/h2,7-9,19-20H,1,3-5H2,(H2,16,17,21)/t7-,8+,9+/m0/s1
InChIKey
OVWGWJCTAVJGFX-DJLDLDEBSA-N
Compound name
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2,2,2-trifluoroethoxymethyl)pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

339.10422 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.11150 171.9
[M+Na]+ 362.09344 180.1
[M-H]- 338.09694 170.4
[M+NH4]+ 357.13804 181.6
[M+K]+ 378.06738 177.4
[M+H-H2O]+ 322.10148 162.0
[M+HCOO]- 384.10242 184.9
[M+CH3COO]- 398.11807 205.9
[M+Na-2H]- 360.07889 171.8
[M]+ 339.10367 168.8
[M]- 339.10477 168.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.