CID 46843956

(2r,3r,4r,5r)-5-(2-amino-6-chloro-9h-purin-9-yl)-2-[(4-chlorobenzoyloxy)methyl]-4-fluoro-4-methyloxolan-3-yl 4-chlorobenzoate

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

26
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 225.9
[M+Na]+ 616.03282 236.5
[M-H]- 592.03632 233.5
[M+NH4]+ 611.07742 229.9
[M+K]+ 632.00676 231.6
[M+H-H2O]+ 576.04086 214.3
[M+HCOO]- 638.04180 226.2
[M+CH3COO]- 652.05745 232.3
[M+Na-2H]- 614.01827 220.6
[M]+ 593.04305 234.5
[M]- 593.04415 234.5
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