CID 15955849

[[[[(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-selanyl-phosphoryl]oxy-hydroxy-phosphoryl]-difluoro-methyl]phosphonic acid

Structural Information

Molecular Formula
C11H15F2N5O11P3Se
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@@](=O)(OP(=O)(C(F)(F)P(=O)(O)O)O)[Se-])N=[N+]=[N-]
InChI
InChI=1S/C11H16F2N5O11P3Se/c1-5-3-18(10(20)15-9(5)19)8-2-6(16-17-14)7(28-8)4-27-32(26,33)29-31(24,25)11(12,13)30(21,22)23/h3,6-8H,2,4H2,1H3,(H,24,25)(H,26,33)(H,15,19,20)(H2,21,22,23)/p-1/t6-,7+,8+,32-/m0/s1
InChIKey
VLQKQSWENYQDCI-KTKQPXAPSA-M
Compound name
[[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-selenidophosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

603.91144 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.91872 229.1
[M+Na]+ 626.90066 239.5
[M-H]- 602.90416 241.5
[M+NH4]+ 621.94526 238.1
[M+K]+ 642.87460 229.2
[M+H-H2O]+ 586.90870 194.1
[M+HCOO]- 648.90964 258.3
[M+CH3COO]- 662.92529 234.1
[M+Na-2H]- 624.88611 212.2
[M]+ 603.91089 216.8
[M]- 603.91199 216.8
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.