CID 476806

2,3,4,6-tetraacetyl-(glucopyranosylthio)-ethyl-phosphodiester derative of azt

Structural Information

Molecular Formula
C26H36N5O16PS
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OCCS[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)N=[N+]=[N-]
InChI
InChI=1S/C26H36N5O16PS/c1-12-9-31(26(37)28-24(12)36)20-8-17(29-30-27)18(46-20)11-42-48(38,39)41-6-7-49-25-23(45-16(5)35)22(44-15(4)34)21(43-14(3)33)19(47-25)10-40-13(2)32/h9,17-23,25H,6-8,10-11H2,1-5H3,(H,38,39)(H,28,36,37)/t17-,18+,19+,20+,21+,22-,23+,25-/m0/s1
InChIKey
YQMHXNDMKBFOEN-SAMINXAKSA-N
Compound name
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethylsulfanyl]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

737.16156 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.16884 245.5
[M+Na]+ 760.15078 247.7
[M-H]- 736.15428 246.3
[M+NH4]+ 755.19538 248.1
[M+K]+ 776.12472 241.8
[M+H-H2O]+ 720.15882 235.2
[M+HCOO]- 782.15976 249.6
[M+CH3COO]- 796.17541 278.8
[M+Na-2H]- 758.13623 270.9
[M]+ 737.16101 269.3
[M]- 737.16211 269.3
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.