CID 6474395

Chembl25974

Structural Information

Molecular Formula
C8H12N3O6P
SMILES
C1=CN(C(=O)N=C1N)OC(CO)/C=C/P(=O)(O)O
InChI
InChI=1S/C8H12N3O6P/c9-7-1-3-11(8(13)10-7)17-6(5-12)2-4-18(14,15)16/h1-4,6,12H,5H2,(H2,9,10,13)(H2,14,15,16)/b4-2+
InChIKey
PKUOVKZBNUGTFD-DUXPYHPUSA-N
Compound name
[(E)-3-(4-amino-2-oxopyrimidin-1-yl)oxy-4-hydroxybut-1-enyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

277.0464 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.05368 158.5
[M+Na]+ 300.03562 165.2
[M-H]- 276.03912 154.2
[M+NH4]+ 295.08022 169.5
[M+K]+ 316.00956 163.1
[M+H-H2O]+ 260.04366 149.0
[M+HCOO]- 322.04460 180.7
[M+CH3COO]- 336.06025 191.4
[M+Na-2H]- 298.02107 159.9
[M]+ 277.04585 158.5
[M]- 277.04695 158.5
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.