CID 3011370

Chembl146699

Structural Information

Molecular Formula
C9H14N5O5P
SMILES
C(COC1=NC(=NC(=C1CC#N)N)N)OCP(=O)(O)O
InChI
InChI=1S/C9H14N5O5P/c10-2-1-6-7(11)13-9(12)14-8(6)19-4-3-18-5-20(15,16)17/h1,3-5H2,(H2,15,16,17)(H4,11,12,13,14)
InChIKey
DBBYNEFCHSEPIW-UHFFFAOYSA-N
Compound name
2-[2,6-diamino-5-(cyanomethyl)pyrimidin-4-yl]oxyethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

11
Patents

303.07324 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.08052 159.5
[M+Na]+ 326.06246 166.4
[M-H]- 302.06596 155.7
[M+NH4]+ 321.10706 168.3
[M+K]+ 342.03640 166.2
[M+H-H2O]+ 286.07050 143.1
[M+HCOO]- 348.07144 179.6
[M+CH3COO]- 362.08709 213.4
[M+Na-2H]- 324.04791 160.9
[M]+ 303.07269 155.2
[M]- 303.07379 155.2
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