CID 493222

(1s,2r,5r)-5-(6-amino-2-fluoro-purin-9-yl)-3-(2-hydroxyethyl)cyclopent-3-ene-1,2-diol

Structural Information

Molecular Formula
C12H14FN5O3
SMILES
C1=C([C@H]([C@H]([C@@H]1N2C=NC3=C(N=C(N=C32)F)N)O)O)CCO
InChI
InChI=1S/C12H14FN5O3/c13-12-16-10(14)7-11(17-12)18(4-15-7)6-3-5(1-2-19)8(20)9(6)21/h3-4,6,8-9,19-21H,1-2H2,(H2,14,16,17)/t6-,8-,9+/m1/s1
InChIKey
XNPUJPUWPMGLGU-VDAHYXPESA-N
Compound name
(1S,2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(2-hydroxyethyl)cyclopent-3-ene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

295.10806 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.11534 164.0
[M+Na]+ 318.09728 175.3
[M-H]- 294.10078 163.3
[M+NH4]+ 313.14188 176.9
[M+K]+ 334.07122 169.7
[M+H-H2O]+ 278.10532 155.5
[M+HCOO]- 340.10626 180.5
[M+CH3COO]- 354.12191 174.4
[M+Na-2H]- 316.08273 164.1
[M]+ 295.10751 163.6
[M]- 295.10861 163.6
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.