CID 513601

3-(6-aminopurin-9-yl)propoxymethylphosphonic acid

Structural Information

Molecular Formula
C9H14N5O4P
SMILES
C1=NC(=C2C(=N1)N(C=N2)CCCOCP(=O)(O)O)N
InChI
InChI=1S/C9H14N5O4P/c10-8-7-9(12-4-11-8)14(5-13-7)2-1-3-18-6-19(15,16)17/h4-5H,1-3,6H2,(H2,10,11,12)(H2,15,16,17)
InChIKey
BKLZHVCAEBYXHN-UHFFFAOYSA-N
Compound name
3-(6-aminopurin-9-yl)propoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

52
Patents

287.07834 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.08562 163.3
[M+Na]+ 310.06756 171.7
[M-H]- 286.07106 159.2
[M+NH4]+ 305.11216 174.9
[M+K]+ 326.04150 168.9
[M+H-H2O]+ 270.07560 152.7
[M+HCOO]- 332.07654 186.0
[M+CH3COO]- 346.09219 196.6
[M+Na-2H]- 308.05301 167.2
[M]+ 287.07779 166.3
[M]- 287.07889 166.3
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