CID 3011380

Chembl150124

Structural Information

Molecular Formula
C9H15N4O7P
SMILES
C(COC1=NC(=NC(=C1CC(=O)O)N)N)OCP(=O)(O)O
InChI
InChI=1S/C9H15N4O7P/c10-7-5(3-6(14)15)8(13-9(11)12-7)20-2-1-19-4-21(16,17)18/h1-4H2,(H,14,15)(H2,16,17,18)(H4,10,11,12,13)
InChIKey
NVNLWRXWFIBJKB-UHFFFAOYSA-N
Compound name
2-[2,4-diamino-6-[2-(phosphonomethoxy)ethoxy]pyrimidin-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14
Patents

322.06784 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.07512 168.0
[M+Na]+ 345.05706 173.4
[M-H]- 321.06056 163.4
[M+NH4]+ 340.10166 176.6
[M+K]+ 361.03100 172.5
[M+H-H2O]+ 305.06510 157.8
[M+HCOO]- 367.06604 190.1
[M+CH3COO]- 381.08169 204.9
[M+Na-2H]- 343.04251 168.2
[M]+ 322.06729 169.0
[M]- 322.06839 169.0
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