CID 455601

[(2s,5r)-5-(4-amino-2-oxo-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 2-diethoxyphosphorylacetate

Structural Information

Molecular Formula
C14H22N3O7PS
SMILES
CCOP(=O)(CC(=O)OC[C@H]1O[C@H](CS1)N2C=CC(=NC2=O)N)OCC
InChI
InChI=1S/C14H22N3O7PS/c1-3-22-25(20,23-4-2)8-12(18)21-7-13-24-11(9-26-13)17-6-5-10(15)16-14(17)19/h5-6,11,13H,3-4,7-9H2,1-2H3,(H2,15,16,19)/t11-,13+/m1/s1
InChIKey
NVOCOQLODVOTRN-YPMHNXCESA-N
Compound name
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 2-diethoxyphosphorylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

407.0916 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.09888 187.1
[M+Na]+ 430.08082 191.9
[M-H]- 406.08432 190.1
[M+NH4]+ 425.12542 195.7
[M+K]+ 446.05476 191.9
[M+H-H2O]+ 390.08886 176.5
[M+HCOO]- 452.08980 206.1
[M+CH3COO]- 466.10545 219.9
[M+Na-2H]- 428.06627 184.5
[M]+ 407.09105 194.3
[M]- 407.09215 194.3
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.