CID 11563486

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

Structural Information

Molecular Formula
C11H15F2N2O11P3S
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=S)(O)OP(=O)(C(F)(F)P(=O)(O)O)O
InChI
InChI=1S/C11H15F2N2O11P3S/c1-6-4-15(10(17)14-9(6)16)8-3-2-7(25-8)5-24-29(23,30)26-28(21,22)11(12,13)27(18,19)20/h2-4,7-8H,5H2,1H3,(H,21,22)(H,23,30)(H,14,16,17)(H2,18,19,20)/t7-,8+,29?/m0/s1
InChIKey
VUAJBLFSKDVJMW-UZBWQZEFSA-N
Compound name
[difluoro-[hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphinothioyl]oxyphosphoryl]methyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

513.95776 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.96504 197.4
[M+Na]+ 536.94698 199.7
[M-H]- 512.95048 190.4
[M+NH4]+ 531.99158 187.1
[M+K]+ 552.92092 201.1
[M+H-H2O]+ 496.95502 182.8
[M+HCOO]- 558.95596 212.6
[M+CH3COO]- 572.97161 225.6
[M+Na-2H]- 534.93243 200.4
[M]+ 513.95721 197.9
[M]- 513.95831 197.9
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

patents stripe