CID 471151

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

Structural Information

Molecular Formula
C24H32N3O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(N[C@@H](C)C(=O)OCC(C)(C)C)OC3=CC=CC=C3
InChI
InChI=1S/C24H32N3O8P/c1-16-13-27(23(30)25-21(16)28)20-12-11-19(34-20)14-33-36(31,35-18-9-7-6-8-10-18)26-17(2)22(29)32-15-24(3,4)5/h6-13,17,19-20H,14-15H2,1-5H3,(H,26,31)(H,25,28,30)/t17-,19-,20+,36?/m0/s1
InChIKey
VLLLITYCMXJBJW-HHQVSRRGSA-N
Compound name
2,2-dimethylpropyl (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

521.1927 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.19998 220.5
[M+Na]+ 544.18192 223.0
[M-H]- 520.18542 226.0
[M+NH4]+ 539.22652 222.7
[M+K]+ 560.15586 223.3
[M+H-H2O]+ 504.18996 208.4
[M+HCOO]- 566.19090 239.6
[M+CH3COO]- 580.20655 243.6
[M+Na-2H]- 542.16737 218.8
[M]+ 521.19215 226.5
[M]- 521.19325 226.5
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.