CID 479210

Thymidine, 3'-azido-3'-deoxy-5'-bis(4-(trifluoromethyl)phenyl)phosphate

Structural Information

Molecular Formula
C24H20F6N5O7P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OC3=CC=C(C=C3)C(F)(F)F)OC4=CC=C(C=C4)C(F)(F)F)N=[N+]=[N-]
InChI
InChI=1S/C24H20F6N5O7P/c1-13-11-35(22(37)32-21(13)36)20-10-18(33-34-31)19(40-20)12-39-43(38,41-16-6-2-14(3-7-16)23(25,26)27)42-17-8-4-15(5-9-17)24(28,29)30/h2-9,11,18-20H,10,12H2,1H3,(H,32,36,37)/t18-,19+,20+/m0/s1
InChIKey
NESGITAWLKVETG-XUVXKRRUSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl bis[4-(trifluoromethyl)phenyl] phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

635.10046 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.10774 236.9
[M+Na]+ 658.08968 241.4
[M-H]- 634.09318 241.2
[M+NH4]+ 653.13428 234.7
[M+K]+ 674.06362 233.6
[M+H-H2O]+ 618.09772 222.4
[M+HCOO]- 680.09866 254.1
[M+CH3COO]- 694.11431 260.1
[M+Na-2H]- 656.07513 241.7
[M]+ 635.09991 231.0
[M]- 635.10101 231.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.