CID 46843956

1294481-82-5

Structural Information

Molecular Formula
C25H19Cl3FN5O5
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(N=C3Cl)N)COC(=O)C4=CC=C(C=C4)Cl)OC(=O)C5=CC=C(C=C5)Cl)F
InChI
InChI=1S/C25H19Cl3FN5O5/c1-25(29)18(39-22(36)13-4-8-15(27)9-5-13)16(10-37-21(35)12-2-6-14(26)7-3-12)38-23(25)34-11-31-17-19(28)32-24(30)33-20(17)34/h2-9,11,16,18,23H,10H2,1H3,(H2,30,32,33)/t16-,18-,23-,25-/m1/s1
InChIKey
CWRGPCWFCOZJTQ-NMRNUDPRSA-N
Compound name
[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-(4-chlorobenzoyl)oxy-4-fluoro-4-methyloxolan-2-yl]methyl 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

593.0436 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.05088 224.8
[M+Na]+ 616.03282 239.1
[M+NH4]+ 611.07742 229.6
[M+K]+ 632.00676 234.5
[M-H]- 592.03632 228.7
[M+Na-2H]- 614.01827 230.8
[M]+ 593.04305 228.7
[M]- 593.04415 228.7
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

patents stripe