CID 472193

Chembl303359

Structural Information

Molecular Formula
C8H12BrN6O4P
SMILES
C(COCP(=O)(O)O)N1C2=NC(=NC(=C2N=C1Br)N)N
InChI
InChI=1S/C8H12BrN6O4P/c9-7-12-4-5(10)13-8(11)14-6(4)15(7)1-2-19-3-20(16,17)18/h1-3H2,(H2,16,17,18)(H4,10,11,13,14)
InChIKey
FXQPIPSQZODAMX-UHFFFAOYSA-N
Compound name
2-(2,6-diamino-8-bromopurin-9-yl)ethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

365.9841 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.99138 174.1
[M+Na]+ 388.97332 185.8
[M-H]- 364.97682 173.2
[M+NH4]+ 384.01792 186.2
[M+K]+ 404.94726 174.1
[M+H-H2O]+ 348.98136 169.2
[M+HCOO]- 410.98230 194.5
[M+CH3COO]- 424.99795 209.7
[M+Na-2H]- 386.95877 177.5
[M]+ 365.98355 193.6
[M]- 365.98465 193.6
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.