CID 472597

[(2s,3s)-3-fluoro-5-[(1r)-5-methyl-2,4-dioxo-pyrimidin-1-yl]tetrahydrofuran-2-yl]methyl-[(2r,3s,5r)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-3-yl]oxy-phosphinic acid

Structural Information

Molecular Formula
C20H26FN4O10P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)OP(=O)(C[C@@H]3[C@H](CC(O3)N4C=C(C(=O)NC4=O)C)F)O
InChI
InChI=1S/C20H26FN4O10P/c1-9-5-24(19(29)22-17(9)27)15-3-11(21)14(34-15)8-36(31,32)35-12-4-16(33-13(12)7-26)25-6-10(2)18(28)23-20(25)30/h5-6,11-16,26H,3-4,7-8H2,1-2H3,(H,31,32)(H,22,27,29)(H,23,28,30)/t11-,12-,13+,14+,15?,16+/m0/s1
InChIKey
YBTLTBDBIRXMOP-ADQPMEPESA-N
Compound name
[(2S,3S)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

532.1371 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.14438 217.1
[M+Na]+ 555.12632 223.0
[M-H]- 531.12982 220.7
[M+NH4]+ 550.17092 215.4
[M+K]+ 571.10026 221.8
[M+H-H2O]+ 515.13436 205.9
[M+HCOO]- 577.13530 228.5
[M+CH3COO]- 591.15095 239.7
[M+Na-2H]- 553.11177 208.5
[M]+ 532.13655 217.9
[M]- 532.13765 217.9
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.