CID 135528719

Chembl293049

Structural Information

Molecular Formula
C8H11BrN5O5P
SMILES
C(COCP(=O)(O)O)N1C2=C(C(=O)NC(=N2)N)N=C1Br
InChI
InChI=1S/C8H11BrN5O5P/c9-7-11-4-5(12-8(10)13-6(4)15)14(7)1-2-19-3-20(16,17)18/h1-3H2,(H2,16,17,18)(H3,10,12,13,15)
InChIKey
QMUMWMIYNGSLQD-UHFFFAOYSA-N
Compound name
2-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

366.9681 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.97538 173.5
[M+Na]+ 389.95732 185.7
[M-H]- 365.96082 171.8
[M+NH4]+ 385.00192 185.4
[M+K]+ 405.93126 173.8
[M+H-H2O]+ 349.96536 169.4
[M+HCOO]- 411.96630 192.5
[M+CH3COO]- 425.98195 204.6
[M+Na-2H]- 387.94277 176.9
[M]+ 366.96755 193.6
[M]- 366.96865 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

patents stripe