CID 3011614

[(2r,5r)-2-(6-aminopurin-9-yl)-5-ethynyl-4-fluoro-2h-furan-5-yl]methanol

Structural Information

Molecular Formula
C12H10FN5O2
SMILES
C#C[C@]1(C(=C[C@@H](O1)N2C=NC3=C(N=CN=C32)N)F)CO
InChI
InChI=1S/C12H10FN5O2/c1-2-12(4-19)7(13)3-8(20-12)18-6-17-9-10(14)15-5-16-11(9)18/h1,3,5-6,8,19H,4H2,(H2,14,15,16)/t8-,12-/m1/s1
InChIKey
RGPSECGGQCWRTJ-PRHODGIISA-N
Compound name
[(2R,5R)-2-(6-aminopurin-9-yl)-5-ethynyl-4-fluoro-2H-furan-5-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

275.08185 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.08913 153.5
[M+Na]+ 298.07107 166.9
[M-H]- 274.07457 151.8
[M+NH4]+ 293.11567 166.2
[M+K]+ 314.04501 160.7
[M+H-H2O]+ 258.07911 137.5
[M+HCOO]- 320.08005 166.0
[M+CH3COO]- 334.09570 163.1
[M+Na-2H]- 296.05652 155.8
[M]+ 275.08130 148.4
[M]- 275.08240 148.4
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.