CID 472209

Chembl293466

Structural Information

Molecular Formula
C8H11ClN5O4P
SMILES
C1=NC2=C(N1CCOCP(=O)(O)O)N=C(N=C2Cl)N
InChI
InChI=1S/C8H11ClN5O4P/c9-6-5-7(13-8(10)12-6)14(3-11-5)1-2-18-4-19(15,16)17/h3H,1-2,4H2,(H2,10,12,13)(H2,15,16,17)
InChIKey
MHGJLLIMBHHWOI-UHFFFAOYSA-N
Compound name
2-(2-amino-6-chloropurin-9-yl)ethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

78
Patents

307.0237 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.03098 162.8
[M+Na]+ 330.01292 173.2
[M-H]- 306.01642 159.3
[M+NH4]+ 325.05752 174.9
[M+K]+ 345.98686 169.3
[M+H-H2O]+ 290.02096 153.1
[M+HCOO]- 352.02190 181.2
[M+CH3COO]- 366.03755 198.5
[M+Na-2H]- 327.99837 166.3
[M]+ 307.02315 167.8
[M]- 307.02425 167.8
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