CID 11700167

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

Structural Information

Molecular Formula
C11H16F3N2O11P3S
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=S)(O)OP(=O)(C(F)(F)P(=O)(O)O)O)F
InChI
InChI=1S/C11H16F3N2O11P3S/c1-5-3-16(10(18)15-9(5)17)8-2-6(12)7(26-8)4-25-30(24,31)27-29(22,23)11(13,14)28(19,20)21/h3,6-8H,2,4H2,1H3,(H,22,23)(H,24,31)(H,15,17,18)(H2,19,20,21)/t6-,7+,8+,30?/m0/s1
InChIKey
GEUKJWIQYOPCQB-YQYWLEPDSA-N
Compound name
[difluoro-[[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

533.964 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.97128 199.3
[M+Na]+ 556.95322 201.5
[M-H]- 532.95672 191.0
[M+NH4]+ 551.99782 194.0
[M+K]+ 572.92716 202.8
[M+H-H2O]+ 516.96126 184.5
[M+HCOO]- 578.96220 219.2
[M+CH3COO]- 592.97785 230.0
[M+Na-2H]- 554.93867 201.1
[M]+ 533.96345 198.0
[M]- 533.96455 198.0
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.