CID 473407

2',3'-dideoxy-2',3'-didehydrothymidine 5'-[phenyl (dimethyl,l-cysteinyl) phosphoamidate

Structural Information

Molecular Formula
C21H26N3O8PS
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(N[C@@H](CSC)C(=O)OC)OC3=CC=CC=C3
InChI
InChI=1S/C21H26N3O8PS/c1-14-11-24(21(27)22-19(14)25)18-10-9-16(31-18)12-30-33(28,32-15-7-5-4-6-8-15)23-17(13-34-3)20(26)29-2/h4-11,16-18H,12-13H2,1-3H3,(H,23,28)(H,22,25,27)/t16-,17-,18+,33?/m0/s1
InChIKey
ZPVWJDISFPOJBJ-RATYACGJSA-N
Compound name
methyl (2R)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylsulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

511.11783 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.12511 212.3
[M+Na]+ 534.10705 215.6
[M-H]- 510.11055 217.8
[M+NH4]+ 529.15165 215.4
[M+K]+ 550.08099 214.7
[M+H-H2O]+ 494.11509 200.3
[M+HCOO]- 556.11603 229.9
[M+CH3COO]- 570.13168 238.4
[M+Na-2H]- 532.09250 209.1
[M]+ 511.11728 219.8
[M]- 511.11838 219.8
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.