CID 5480668

2',3'-dideoxy-2',3'-didehydrothymidine 5'-[pentafluorophenyl (methyl,l-alaninyl)] phosphoamidate

Structural Information

Molecular Formula
C20H19F5N3O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(N[C@@H](C)C(=O)OC)OC3=C(C(=C(C(=C3F)F)F)F)F
InChI
InChI=1S/C20H19F5N3O8P/c1-8-6-28(20(31)26-18(8)29)11-5-4-10(35-11)7-34-37(32,27-9(2)19(30)33-3)36-17-15(24)13(22)12(21)14(23)16(17)25/h4-6,9-11H,7H2,1-3H3,(H,27,32)(H,26,29,31)/t9-,10-,11+,37?/m0/s1
InChIKey
NUPLAIQZQRYPMQ-OWAGPBCASA-N
Compound name
methyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

555.083 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.09028 218.9
[M+Na]+ 578.07222 227.4
[M-H]- 554.07572 219.8
[M+NH4]+ 573.11682 220.7
[M+K]+ 594.04616 225.5
[M+H-H2O]+ 538.08026 203.3
[M+HCOO]- 600.08120 235.4
[M+CH3COO]- 614.09685 252.2
[M+Na-2H]- 576.05767 211.3
[M]+ 555.08245 221.0
[M]- 555.08355 221.0
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.