CID 472210

Chembl66354

Structural Information

Molecular Formula
C8H12N5O5P
SMILES
C1=NC2=C(NC(=O)N=C2N1CCOCP(=O)(O)O)N
InChI
InChI=1S/C8H12N5O5P/c9-6-5-7(12-8(14)11-6)13(3-10-5)1-2-18-4-19(15,16)17/h3H,1-2,4H2,(H2,15,16,17)(H3,9,11,12,14)
InChIKey
DWJABXKIXZHSFB-UHFFFAOYSA-N
Compound name
2-(6-amino-2-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

289.05762 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.06490 161.7
[M+Na]+ 312.04684 170.9
[M-H]- 288.05034 156.8
[M+NH4]+ 307.09144 172.6
[M+K]+ 328.02078 167.7
[M+H-H2O]+ 272.05488 151.7
[M+HCOO]- 334.05582 183.4
[M+CH3COO]- 348.07147 194.3
[M+Na-2H]- 310.03229 165.1
[M]+ 289.05707 163.6
[M]- 289.05817 163.6
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.