CID 453792

5'-(o-phenyl-o-(2,2,2-trichloroethyl)phosphate)-3'-azido-3'-deoxythymidine

Structural Information

Molecular Formula
C18H19Cl3N5O7P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OCC(Cl)(Cl)Cl)OC3=CC=CC=C3)N=[N+]=[N-]
InChI
InChI=1S/C18H19Cl3N5O7P/c1-11-8-26(17(28)23-16(11)27)15-7-13(24-25-22)14(32-15)9-30-34(29,31-10-18(19,20)21)33-12-5-3-2-4-6-12/h2-6,8,13-15H,7,9-10H2,1H3,(H,23,27,28)/t13-,14+,15+,34?/m0/s1
InChIKey
JFJSBISCOZDUJE-KYHQMCGDSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phenyl 2,2,2-trichloroethyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

553.0088 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.01608 221.7
[M+Na]+ 575.99802 225.9
[M-H]- 552.00152 228.2
[M+NH4]+ 571.04262 225.0
[M+K]+ 591.97196 219.1
[M+H-H2O]+ 536.00606 214.8
[M+HCOO]- 598.00700 232.8
[M+CH3COO]- 612.02265 239.6
[M+Na-2H]- 573.98347 226.3
[M]+ 553.00825 226.7
[M]- 553.00935 226.7
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.