CID 5481207

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

Structural Information

Molecular Formula
C25H32N3O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(N[C@@H](C)C(=O)OC3CCCCC3)OC4=CC=CC=C4
InChI
InChI=1S/C25H32N3O8P/c1-17-15-28(25(31)26-23(17)29)22-14-13-21(34-22)16-33-37(32,36-20-11-7-4-8-12-20)27-18(2)24(30)35-19-9-5-3-6-10-19/h4,7-8,11-15,18-19,21-22H,3,5-6,9-10,16H2,1-2H3,(H,27,32)(H,26,29,31)/t18-,21-,22+,37?/m0/s1
InChIKey
AZWOZRYKHAVSSV-RCCUMRRUSA-N
Compound name
cyclohexyl (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

533.1927 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.19998 218.3
[M+Na]+ 556.18192 218.0
[M-H]- 532.18542 225.5
[M+NH4]+ 551.22652 218.8
[M+K]+ 572.15586 217.8
[M+H-H2O]+ 516.18996 204.6
[M+HCOO]- 578.19090 235.5
[M+CH3COO]- 592.20655 244.5
[M+Na-2H]- 554.16737 213.8
[M]+ 533.19215 218.3
[M]- 533.19325 218.3
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.