CID 5481206

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

Structural Information

Molecular Formula
C25H34N3O8P
SMILES
CCCCCCOC(=O)[C@H](C)NP(=O)(OC[C@@H]1C=C[C@@H](O1)N2C=C(C(=O)NC2=O)C)OC3=CC=CC=C3
InChI
InChI=1S/C25H34N3O8P/c1-4-5-6-10-15-33-24(30)19(3)27-37(32,36-20-11-8-7-9-12-20)34-17-21-13-14-22(35-21)28-16-18(2)23(29)26-25(28)31/h7-9,11-14,16,19,21-22H,4-6,10,15,17H2,1-3H3,(H,27,32)(H,26,29,31)/t19-,21-,22+,37?/m0/s1
InChIKey
MVCHJHBBSIDASY-YKWYTUHNSA-N
Compound name
hexyl (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

535.2084 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.21568 225.0
[M+Na]+ 558.19762 226.6
[M-H]- 534.20112 229.8
[M+NH4]+ 553.24222 226.4
[M+K]+ 574.17156 225.9
[M+H-H2O]+ 518.20566 211.6
[M+HCOO]- 580.20660 245.3
[M+CH3COO]- 594.22225 246.6
[M+Na-2H]- 556.18307 220.9
[M]+ 535.20785 231.9
[M]- 535.20895 231.9
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.