CID 15955853

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

Structural Information

Molecular Formula
C11H17F2N2O10P3S2
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)COP(=S)(O)OP(=O)(C(F)(F)P(=S)(O)O)O
InChI
InChI=1S/C11H17F2N2O10P3S2/c1-6-4-15(10(17)14-9(6)16)8-3-2-7(24-8)5-23-28(22,30)25-26(18,19)11(12,13)27(20,21)29/h4,7-8H,2-3,5H2,1H3,(H,18,19)(H,22,30)(H,14,16,17)(H2,20,21,29)/t7-,8+,28?/m0/s1
InChIKey
DJONYRFAVUWZDI-GWBIYNKRSA-N
Compound name
[dihydroxyphosphinothioyl(difluoro)methyl]-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

531.95056 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.95784 194.9
[M+Na]+ 554.93978 195.8
[M-H]- 530.94328 186.8
[M+NH4]+ 549.98438 195.7
[M+K]+ 570.91372 195.2
[M+H-H2O]+ 514.94782 180.7
[M+HCOO]- 576.94876 208.6
[M+CH3COO]- 590.96441 227.3
[M+Na-2H]- 552.92523 197.0
[M]+ 531.95001 192.9
[M]- 531.95111 192.9
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

No patent data available for this compound.