CID 472695

Bis(5'-[3'-azido-2',3'-dideoxythymidinyl])2-[5-pivaloylthio]ethoxycarbonylphosphonate

Structural Information

Molecular Formula
C28H37N10O12PS
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(C(=O)OCCSC(=O)C(C)(C)C)OCC3C(CC(O3)N4C=C(C(=O)NC4=O)C)N=[N+]=[N-])N=[N+]=[N-]
InChI
InChI=1S/C28H37N10O12PS/c1-14-10-37(25(42)31-22(14)39)20-8-16(33-35-29)18(49-20)12-47-51(45,27(44)46-6-7-52-24(41)28(3,4)5)48-13-19-17(34-36-30)9-21(50-19)38-11-15(2)23(40)32-26(38)43/h10-11,16-21H,6-9,12-13H2,1-5H3,(H,31,39,42)(H,32,40,43)/t16-,17?,18+,19?,20+,21?,51?/m0/s1
InChIKey
NXZZIZQQYHAWOF-PAWWGBSISA-N
Compound name
2-(2,2-dimethylpropanoylsulfanyl)ethyl [[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]formate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

768.2051 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.21238 249.9
[M+Na]+ 791.19432 255.3
[M-H]- 767.19782 250.9
[M+NH4]+ 786.23892 254.6
[M+K]+ 807.16826 252.0
[M+H-H2O]+ 751.20236 239.9
[M+HCOO]- 813.20330 255.7
[M+CH3COO]- 827.21895 281.3
[M+Na-2H]- 789.17977 278.5
[M]+ 768.20455 291.0
[M]- 768.20565 291.0
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.