CID 471160

2',3',-dideoxy-2',3'-didehydrothymidine-5'-(phenyl phenylpropyloxyalaninyl)phosphoramidate

Structural Information

Molecular Formula
C28H32N3O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(N[C@@H](C)C(=O)OCCCC3=CC=CC=C3)OC4=CC=CC=C4
InChI
InChI=1S/C28H32N3O8P/c1-20-18-31(28(34)29-26(20)32)25-16-15-24(38-25)19-37-40(35,39-23-13-7-4-8-14-23)30-21(2)27(33)36-17-9-12-22-10-5-3-6-11-22/h3-8,10-11,13-16,18,21,24-25H,9,12,17,19H2,1-2H3,(H,30,35)(H,29,32,34)/t21-,24-,25+,40?/m0/s1
InChIKey
BCSIKWCIVBYRTN-RDQQPPFTSA-N
Compound name
3-phenylpropyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

569.1927 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.19998 230.7
[M+Na]+ 592.18192 231.7
[M-H]- 568.18542 238.5
[M+NH4]+ 587.22652 229.7
[M+K]+ 608.15586 230.6
[M+H-H2O]+ 552.18996 215.9
[M+HCOO]- 614.19090 250.8
[M+CH3COO]- 628.20655 251.6
[M+Na-2H]- 590.16737 227.1
[M]+ 569.19215 235.3
[M]- 569.19325 235.3
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.