CID 476989

O,o'-bis(s-(2-hydroxyethylsulfanyl)-2-thioethyl)-o-(2',3'-dideoxyuridin-5'-yl)phosphate

Structural Information

Molecular Formula
C17H29N2O9PS4
SMILES
C1C[C@@H](O[C@@H]1COP(=O)(OCCSSCCO)OCCSSCCO)N2C=CC(=O)NC2=O
InChI
InChI=1S/C17H29N2O9PS4/c20-5-9-30-32-11-7-25-29(24,26-8-12-33-31-10-6-21)27-13-14-1-2-16(28-14)19-4-3-15(22)18-17(19)23/h3-4,14,16,20-21H,1-2,5-13H2,(H,18,22,23)/t14-,16+/m0/s1
InChIKey
JAXLRCWTQYQNPK-GOEBONIOSA-N
Compound name
[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl bis[2-(2-hydroxyethyldisulfanyl)ethyl] phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.0494 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.05668 206.6
[M+Na]+ 587.03862 207.0
[M-H]- 563.04212 202.0
[M+NH4]+ 582.08322 207.0
[M+K]+ 603.01256 199.6
[M+H-H2O]+ 547.04666 197.6
[M+HCOO]- 609.04760 207.0
[M+CH3COO]- 623.06325 233.6
[M+Na-2H]- 585.02407 205.9
[M]+ 564.04885 210.2
[M]- 564.04995 210.2
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.