CID 3011375

Chembl148304

Structural Information

Molecular Formula
C13H17N4O5P
SMILES
C1=CC=C(C=C1)C2=C(N=C(N(C2=O)CCOCP(=O)(O)O)N)N
InChI
InChI=1S/C13H17N4O5P/c14-11-10(9-4-2-1-3-5-9)12(18)17(13(15)16-11)6-7-22-8-23(19,20)21/h1-5H,6-8,14H2,(H2,15,16)(H2,19,20,21)
InChIKey
KHPVOLFEDJIJOJ-UHFFFAOYSA-N
Compound name
2-(2,4-diamino-6-oxo-5-phenylpyrimidin-1-yl)ethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

340.09366 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.10094 177.1
[M+Na]+ 363.08288 184.0
[M-H]- 339.08638 177.2
[M+NH4]+ 358.12748 185.7
[M+K]+ 379.05682 180.5
[M+H-H2O]+ 323.09092 165.7
[M+HCOO]- 385.09186 201.2
[M+CH3COO]- 399.10751 210.7
[M+Na-2H]- 361.06833 178.0
[M]+ 340.09311 176.9
[M]- 340.09421 176.9
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.