CID 513266

Chembl133322

Structural Information

Molecular Formula
C8H12FN6O4P
SMILES
C1=NC(=C2C(=N1)N(N=N2)C[C@@H](CF)OCP(=O)(O)O)N
InChI
InChI=1S/C8H12FN6O4P/c9-1-5(19-4-20(16,17)18)2-15-8-6(13-14-15)7(10)11-3-12-8/h3,5H,1-2,4H2,(H2,10,11,12)(H2,16,17,18)/t5-/m1/s1
InChIKey
JIAJTBNWOPJVJP-RXMQYKEDSA-N
Compound name
[(2S)-1-(7-aminotriazolo[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

306.06418 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.07146 165.0
[M+Na]+ 329.05340 173.3
[M-H]- 305.05690 158.6
[M+NH4]+ 324.09800 174.2
[M+K]+ 345.02734 170.8
[M+H-H2O]+ 289.06144 153.2
[M+HCOO]- 351.06238 184.5
[M+CH3COO]- 365.07803 200.2
[M+Na-2H]- 327.03885 167.8
[M]+ 306.06363 166.4
[M]- 306.06473 166.4
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.