CID 513268

Chembl130246

Structural Information

Molecular Formula
C8H13FN7O4P
SMILES
C([C@@H](CF)OCP(=O)(O)O)N1C2=NC(=NC(=C2N=N1)N)N
InChI
InChI=1S/C8H13FN7O4P/c9-1-4(20-3-21(17,18)19)2-16-7-5(14-15-16)6(10)12-8(11)13-7/h4H,1-3H2,(H2,17,18,19)(H4,10,11,12,13)/t4-/m1/s1
InChIKey
BZVKDXBBAQWXEO-SCSAIBSYSA-N
Compound name
[(2S)-1-(5,7-diaminotriazolo[4,5-d]pyrimidin-3-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.07507 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.08235 168.0
[M+Na]+ 344.06429 176.3
[M-H]- 320.06779 161.8
[M+NH4]+ 339.10889 176.4
[M+K]+ 360.03823 173.7
[M+H-H2O]+ 304.07233 156.4
[M+HCOO]- 366.07327 188.0
[M+CH3COO]- 380.08892 206.5
[M+Na-2H]- 342.04974 170.1
[M]+ 321.07452 168.2
[M]- 321.07562 168.2
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

No patent data available for this compound.