CID 3013090

2,4-diamino-5-cyano-6-(2-(phosphonomethoxy)ethoxy)pyrimidine

Structural Information

Molecular Formula
C8H12N5O5P
SMILES
C(COC1=NC(=NC(=C1C#N)N)N)OCP(=O)(O)O
InChI
InChI=1S/C8H12N5O5P/c9-3-5-6(10)12-8(11)13-7(5)18-2-1-17-4-19(14,15)16/h1-2,4H2,(H2,14,15,16)(H4,10,11,12,13)
InChIKey
MAGFWTQIBVYZHP-UHFFFAOYSA-N
Compound name
2-(2,6-diamino-5-cyanopyrimidin-4-yl)oxyethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

17
Patents

289.05762 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.06490 155.7
[M+Na]+ 312.04684 163.1
[M-H]- 288.05034 152.1
[M+NH4]+ 307.09144 165.1
[M+K]+ 328.02078 163.0
[M+H-H2O]+ 272.05488 139.5
[M+HCOO]- 334.05582 176.1
[M+CH3COO]- 348.07147 210.7
[M+Na-2H]- 310.03229 157.6
[M]+ 289.05707 151.1
[M]- 289.05817 151.1
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