CID 493056

Chembl57384

Structural Information

Molecular Formula
C10H19N3O10P2
SMILES
C1=C(N=C(N(C1=O)CCOCP(=O)(O)O)N)OCCOCP(=O)(O)O
InChI
InChI=1S/C10H19N3O10P2/c11-10-12-8(23-4-3-22-7-25(18,19)20)5-9(14)13(10)1-2-21-6-24(15,16)17/h5H,1-4,6-7H2,(H2,11,12)(H2,15,16,17)(H2,18,19,20)
InChIKey
DYCWPOLRUNFCFX-UHFFFAOYSA-N
Compound name
2-[2-amino-6-oxo-4-[2-(phosphonomethoxy)ethoxy]pyrimidin-1-yl]ethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

23
Patents

403.05457 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.06185 183.8
[M+Na]+ 426.04379 187.8
[M-H]- 402.04729 176.9
[M+NH4]+ 421.08839 173.9
[M+K]+ 442.01773 188.3
[M+H-H2O]+ 386.05183 171.4
[M+HCOO]- 448.05277 195.3
[M+CH3COO]- 462.06842 214.0
[M+Na-2H]- 424.02924 185.2
[M]+ 403.05402 189.1
[M]- 403.05512 189.1
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