CID 15955857

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

Structural Information

Molecular Formula
C9H14F2N3O10P3S2
SMILES
C1[C@H](O[C@H](S1)COP(=S)(O)OP(=O)(C(F)(F)P(=O)(O)O)O)N2C=CC(=NC2=O)N
InChI
InChI=1S/C9H14F2N3O10P3S2/c10-9(11,25(16,17)18)26(19,20)24-27(21,28)22-3-7-23-6(4-29-7)14-2-1-5(12)13-8(14)15/h1-2,6-7H,3-4H2,(H,19,20)(H,21,28)(H2,12,13,15)(H2,16,17,18)/t6-,7+,27?/m0/s1
InChIKey
JZHAZHJSEBANBF-IVZKIYRISA-N
Compound name
[[[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

518.9302 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.93748 187.6
[M+Na]+ 541.91942 187.8
[M-H]- 517.92292 180.1
[M+NH4]+ 536.96402 188.6
[M+K]+ 557.89336 188.4
[M+H-H2O]+ 501.92746 172.7
[M+HCOO]- 563.92840 203.5
[M+CH3COO]- 577.94405 228.0
[M+Na-2H]- 539.90487 191.6
[M]+ 518.92965 185.0
[M]- 518.93075 185.0
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.