CID 5279010

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

Structural Information

Molecular Formula
C12H17F4N2O11P3
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)CC(F)(F)P(=O)(O)OP(=O)(C(F)(F)P(=O)(O)O)O
InChI
InChI=1S/C12H17F4N2O11P3/c1-6-5-18(10(20)17-9(6)19)8-3-2-7(28-8)4-11(13,14)31(24,25)29-32(26,27)12(15,16)30(21,22)23/h5,7-8H,2-4H2,1H3,(H,24,25)(H,26,27)(H,17,19,20)(H2,21,22,23)/t7-,8+/m0/s1
InChIKey
ULRAIIGHNAMJFJ-JGVFFNPUSA-N
Compound name
[[[[1,1-difluoro-2-[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

533.9981 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.00538 180.0
[M+Na]+ 556.98732 186.8
[M-H]- 532.99082 189.6
[M+NH4]+ 552.03192 186.7
[M+K]+ 572.96126 174.9
[M+H-H2O]+ 516.99536 192.9
[M+HCOO]- 578.99630 211.1
[M+CH3COO]- 593.01195 231.2
[M+Na-2H]- 554.97277 212.3
[M]+ 533.99755 178.5
[M]- 533.99865 178.5
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.