CID 5272840

[(2r,3s,4s,5r)-5-(2,4-dioxo-5-prop-1-ynyl-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phenyl 2,2,2-trichloroethyl phosphate

Structural Information

Molecular Formula
C20H20Cl3N2O9P
SMILES
CC#CC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(OCC(Cl)(Cl)Cl)OC3=CC=CC=C3)O)O
InChI
InChI=1S/C20H20Cl3N2O9P/c1-2-6-12-9-25(19(29)24-17(12)28)18-16(27)15(26)14(33-18)10-31-35(30,32-11-20(21,22)23)34-13-7-4-3-5-8-13/h3-5,7-9,14-16,18,26-27H,10-11H2,1H3,(H,24,28,29)/t14-,15-,16+,18-,35?/m1/s1
InChIKey
UJLXJPNLFBULNU-NUNNFZMMSA-N
Compound name
[(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phenyl 2,2,2-trichloroethyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

567.9972 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.00448 208.1
[M+Na]+ 590.98642 217.1
[M-H]- 566.98992 208.4
[M+NH4]+ 586.03102 209.8
[M+K]+ 606.96036 212.5
[M+H-H2O]+ 550.99446 193.7
[M+HCOO]- 612.99540 207.1
[M+CH3COO]- 627.01105 238.6
[M+Na-2H]- 588.97187 205.5
[M]+ 567.99665 209.4
[M]- 567.99775 209.4
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.