CID 3011367

Chembl149664

Structural Information

Molecular Formula
C14H19N4O5P
SMILES
C1=CC=C(C=C1)CC2=C(N=C(N(C2=O)CCOCP(=O)(O)O)N)N
InChI
InChI=1S/C14H19N4O5P/c15-12-11(8-10-4-2-1-3-5-10)13(19)18(14(16)17-12)6-7-23-9-24(20,21)22/h1-5H,6-9,15H2,(H2,16,17)(H2,20,21,22)
InChIKey
MKLUIQPJBXANHA-UHFFFAOYSA-N
Compound name
2-(2,4-diamino-5-benzyl-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

354.1093 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.11658 181.5
[M+Na]+ 377.09852 187.9
[M-H]- 353.10202 181.4
[M+NH4]+ 372.14312 189.6
[M+K]+ 393.07246 184.3
[M+H-H2O]+ 337.10656 169.9
[M+HCOO]- 399.10750 205.3
[M+CH3COO]- 413.12315 213.7
[M+Na-2H]- 375.08397 182.0
[M]+ 354.10875 181.7
[M]- 354.10985 181.7
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.