CID 3011368

Chembl146197

Structural Information

Molecular Formula
C14H19N4O5P
SMILES
C1=CC=C(C=C1)CC2=C(N=C(N=C2OCCOCP(=O)(O)O)N)N
InChI
InChI=1S/C14H19N4O5P/c15-12-11(8-10-4-2-1-3-5-10)13(18-14(16)17-12)23-7-6-22-9-24(19,20)21/h1-5H,6-9H2,(H2,19,20,21)(H4,15,16,17,18)
InChIKey
SCWCNAMHBAHSKP-UHFFFAOYSA-N
Compound name
2-(2,6-diamino-5-benzylpyrimidin-4-yl)oxyethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

354.1093 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.11658 181.0
[M+Na]+ 377.09852 186.2
[M-H]- 353.10202 180.5
[M+NH4]+ 372.14312 188.8
[M+K]+ 393.07246 183.1
[M+H-H2O]+ 337.10656 169.1
[M+HCOO]- 399.10750 204.7
[M+CH3COO]- 413.12315 213.0
[M+Na-2H]- 375.08397 182.3
[M]+ 354.10875 181.4
[M]- 354.10985 181.4
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