CID 5496273

Chembl340976

Structural Information

Molecular Formula
C8H13N6O4P
SMILES
C[C@H](CN1C2=NC=NC(=C2N=N1)N)OCP(=O)(O)O
InChI
InChI=1S/C8H13N6O4P/c1-5(18-4-19(15,16)17)2-14-8-6(12-13-14)7(9)10-3-11-8/h3,5H,2,4H2,1H3,(H2,9,10,11)(H2,15,16,17)/t5-/m1/s1
InChIKey
XOOBOMUYIQSTCZ-RXMQYKEDSA-N
Compound name
[(2R)-1-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

288.07358 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.08086 163.5
[M+Na]+ 311.06280 171.9
[M-H]- 287.06630 158.5
[M+NH4]+ 306.10740 173.6
[M+K]+ 327.03674 169.8
[M+H-H2O]+ 271.07084 152.7
[M+HCOO]- 333.07178 184.1
[M+CH3COO]- 347.08743 197.6
[M+Na-2H]- 309.04825 166.7
[M]+ 288.07303 166.0
[M]- 288.07413 166.0
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