CID 6478490

[(2r,3r,4r,5r)-3,4-diacetoxy-5-[6-chloro-2-[(z)-2-fluorovinyl]purin-9-yl]tetrahydrofuran-2-yl]methyl acetate

Structural Information

Molecular Formula
C18H18ClFN4O7
SMILES
CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=C(N=C3Cl)/C=C\F)OC(=O)C)OC(=O)C
InChI
InChI=1S/C18H18ClFN4O7/c1-8(25)28-6-11-14(29-9(2)26)15(30-10(3)27)18(31-11)24-7-21-13-16(19)22-12(4-5-20)23-17(13)24/h4-5,7,11,14-15,18H,6H2,1-3H3/b5-4-/t11-,14-,15-,18-/m1/s1
InChIKey
OMFUXHQRBMRPCD-QLGKCOTQSA-N
Compound name
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-chloro-2-[(Z)-2-fluoroethenyl]purin-9-yl]oxolan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

456.0848 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.09208 198.3
[M+Na]+ 479.07402 208.2
[M-H]- 455.07752 201.7
[M+NH4]+ 474.11862 206.0
[M+K]+ 495.04796 205.8
[M+H-H2O]+ 439.08206 189.5
[M+HCOO]- 501.08300 208.3
[M+CH3COO]- 515.09865 228.3
[M+Na-2H]- 477.05947 193.7
[M]+ 456.08425 208.6
[M]- 456.08535 208.6
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.