CID 3002175

(glucopyranosylthio)-ethyl-phosphodiester derative of azt

Structural Information

Molecular Formula
C18H28N5O12PS
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)CO)O)O)O)N=[N+]=[N-]
InChI
InChI=1S/C18H28N5O12PS/c1-8-5-23(18(29)20-16(8)28)12-4-9(21-22-19)11(34-12)7-33-36(30,31)32-2-3-37-17-15(27)14(26)13(25)10(6-24)35-17/h5,9-15,17,24-27H,2-4,6-7H2,1H3,(H,30,31)(H,20,28,29)/t9-,10+,11+,12+,13+,14-,15+,17-/m0/s1
InChIKey
WGOYRHVMELPFBF-CXWXRLNHSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

569.11926 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.12654 225.8
[M+Na]+ 592.10848 229.7
[M-H]- 568.11198 222.1
[M+NH4]+ 587.15308 227.8
[M+K]+ 608.08242 228.1
[M+H-H2O]+ 552.11652 216.3
[M+HCOO]- 614.11746 229.8
[M+CH3COO]- 628.13311 242.4
[M+Na-2H]- 590.09393 247.5
[M]+ 569.11871 243.5
[M]- 569.11981 243.5
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.