CID 3011379

Chembl149197

Structural Information

Molecular Formula
C9H15N4O7P
SMILES
C(COCP(=O)(O)O)N1C(=O)C(=C(N=C1N)N)CC(=O)O
InChI
InChI=1S/C9H15N4O7P/c10-7-5(3-6(14)15)8(16)13(9(11)12-7)1-2-20-4-21(17,18)19/h1-4,10H2,(H2,11,12)(H,14,15)(H2,17,18,19)
InChIKey
BDYQKWAIBGNYPV-UHFFFAOYSA-N
Compound name
2-[2,4-diamino-6-oxo-1-[2-(phosphonomethoxy)ethyl]pyrimidin-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

322.06784 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.07512 168.0
[M+Na]+ 345.05706 174.5
[M-H]- 321.06056 163.7
[M+NH4]+ 340.10166 176.8
[M+K]+ 361.03100 173.1
[M+H-H2O]+ 305.06510 158.1
[M+HCOO]- 367.06604 190.2
[M+CH3COO]- 381.08169 205.7
[M+Na-2H]- 343.04251 167.4
[M]+ 322.06729 168.7
[M]- 322.06839 168.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.