CID 49767708

[(2r,3s,5r)-5-(5-ethyl-2,4-dioxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrothiophen-2-yl]methoxy-fluoro-phosphinic acid

Structural Information

Molecular Formula
C11H16FN2O6PS
SMILES
CCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](S2)COP(=O)(O)F)O
InChI
InChI=1S/C11H16FN2O6PS/c1-2-6-4-14(11(17)13-10(6)16)9-3-7(15)8(22-9)5-20-21(12,18)19/h4,7-9,15H,2-3,5H2,1H3,(H,18,19)(H,13,16,17)/t7-,8+,9+/m0/s1
InChIKey
FJOLUUJFUIDNJR-DJLDLDEBSA-N
Compound name
[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-fluorophosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.04507 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.05235 171.1
[M+Na]+ 377.03429 178.8
[M-H]- 353.03779 169.5
[M+NH4]+ 372.07889 182.3
[M+K]+ 393.00823 174.9
[M+H-H2O]+ 337.04233 161.6
[M+HCOO]- 399.04327 186.6
[M+CH3COO]- 413.05892 202.2
[M+Na-2H]- 375.01974 167.0
[M]+ 354.04452 172.3
[M]- 354.04562 172.3
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.