CID 473409

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

Structural Information

Molecular Formula
C23H28N3O10P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(N[C@@H](CCC(=O)OC)C(=O)OC)OC3=CC=CC=C3
InChI
InChI=1S/C23H28N3O10P/c1-15-13-26(23(30)24-21(15)28)19-11-9-17(35-19)14-34-37(31,36-16-7-5-4-6-8-16)25-18(22(29)33-3)10-12-20(27)32-2/h4-9,11,13,17-19H,10,12,14H2,1-3H3,(H,25,31)(H,24,28,30)/t17-,18-,19+,37?/m0/s1
InChIKey
RPXRLQWKRZZABB-PVFXDBBOSA-N
Compound name
dimethyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]pentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

537.15125 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.15853 216.5
[M+Na]+ 560.14047 218.3
[M-H]- 536.14397 221.9
[M+NH4]+ 555.18507 217.5
[M+K]+ 576.11441 219.9
[M+H-H2O]+ 520.14851 203.7
[M+HCOO]- 582.14945 237.1
[M+CH3COO]- 596.16510 245.2
[M+Na-2H]- 558.12592 213.6
[M]+ 537.15070 224.2
[M]- 537.15180 224.2
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.