CID 481079

(1s,2s,5r)-5-(6-aminopurin-9-yl)-3-(fluoromethyl)cyclopent-3-ene-1,2-diol

Structural Information

Molecular Formula
C11H12FN5O2
SMILES
C1=C([C@@H]([C@H]([C@@H]1N2C=NC3=C(N=CN=C32)N)O)O)CF
InChI
InChI=1S/C11H12FN5O2/c12-2-5-1-6(9(19)8(5)18)17-4-16-7-10(13)14-3-15-11(7)17/h1,3-4,6,8-9,18-19H,2H2,(H2,13,14,15)/t6-,8+,9+/m1/s1
InChIKey
FPAUKXWAAUTFQU-YEPSODPASA-N
Compound name
(1S,2S,5R)-5-(6-aminopurin-9-yl)-3-(fluoromethyl)cyclopent-3-ene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

265.0975 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.10478 156.0
[M+Na]+ 288.08672 167.6
[M-H]- 264.09022 156.3
[M+NH4]+ 283.13132 170.6
[M+K]+ 304.06066 162.3
[M+H-H2O]+ 248.09476 147.1
[M+HCOO]- 310.09570 174.3
[M+CH3COO]- 324.11135 167.4
[M+Na-2H]- 286.07217 157.6
[M]+ 265.09695 155.3
[M]- 265.09805 155.3
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.