CID 135400980

Chembl341005

Structural Information

Molecular Formula
C8H13N6O5P
SMILES
C[C@@H](CN1C2=C(C(=O)NC(=N2)N)N=N1)OCP(=O)(O)O
InChI
InChI=1S/C8H13N6O5P/c1-4(19-3-20(16,17)18)2-14-6-5(12-13-14)7(15)11-8(9)10-6/h4H,2-3H2,1H3,(H2,16,17,18)(H3,9,10,11,15)/t4-/m0/s1
InChIKey
BZEVAOVZVAWBDP-BYPYZUCNSA-N
Compound name
[(2S)-1-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

304.0685 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.07578 166.4
[M+Na]+ 327.05772 175.1
[M-H]- 303.06122 160.6
[M+NH4]+ 322.10232 175.3
[M+K]+ 343.03166 172.5
[M+H-H2O]+ 287.06576 156.1
[M+HCOO]- 349.06670 185.8
[M+CH3COO]- 363.08235 198.4
[M+Na-2H]- 325.04317 168.7
[M]+ 304.06795 168.1
[M]- 304.06905 168.1
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

patents stripe