CID 3011365

2-(2,4-diamino-6-oxo-5-vinyl-pyrimidin-1-yl)ethoxymethylphosphonic acid

Structural Information

Molecular Formula
C9H15N4O5P
SMILES
C=CC1=C(N=C(N(C1=O)CCOCP(=O)(O)O)N)N
InChI
InChI=1S/C9H15N4O5P/c1-2-6-7(10)12-9(11)13(8(6)14)3-4-18-5-19(15,16)17/h2H,1,3-5,10H2,(H2,11,12)(H2,15,16,17)
InChIKey
LZKWTCKRUCPRER-UHFFFAOYSA-N
Compound name
2-(2,4-diamino-5-ethenyl-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

290.078 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.08528 164.2
[M+Na]+ 313.06722 172.2
[M-H]- 289.07072 161.3
[M+NH4]+ 308.11182 175.5
[M+K]+ 329.04116 169.3
[M+H-H2O]+ 273.07526 154.5
[M+HCOO]- 335.07620 188.6
[M+CH3COO]- 349.09185 201.8
[M+Na-2H]- 311.05267 164.6
[M]+ 290.07745 164.7
[M]- 290.07855 164.7
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.