CID 3011369

Chembl356695

Structural Information

Molecular Formula
C9H14N5O5P
SMILES
C(COCP(=O)(O)O)N1C(=O)C(=C(N=C1N)N)CC#N
InChI
InChI=1S/C9H14N5O5P/c10-2-1-6-7(11)13-9(12)14(8(6)15)3-4-19-5-20(16,17)18/h1,3-5,11H2,(H2,12,13)(H2,16,17,18)
InChIKey
LDPMDTHOEXNYDY-UHFFFAOYSA-N
Compound name
2-[2,4-diamino-5-(cyanomethyl)-6-oxopyrimidin-1-yl]ethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

303.07324 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.08052 160.8
[M+Na]+ 326.06246 168.7
[M-H]- 302.06596 157.4
[M+NH4]+ 321.10706 169.8
[M+K]+ 342.03640 168.0
[M+H-H2O]+ 286.07050 144.7
[M+HCOO]- 348.07144 180.9
[M+CH3COO]- 362.08709 214.0
[M+Na-2H]- 324.04791 161.4
[M]+ 303.07269 156.2
[M]- 303.07379 156.2
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

No patent data available for this compound.