CID 476990

[(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl bis[2-(2-hydroxyethyldisulfanyl)ethyl] phosphate

Structural Information

Molecular Formula
C18H30N5O9PS4
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OCCSSCCO)OCCSSCCO)N=[N+]=[N-]
InChI
InChI=1S/C18H30N5O9PS4/c1-13-11-23(18(27)20-17(13)26)16-10-14(21-22-19)15(32-16)12-31-33(28,29-4-8-36-34-6-2-24)30-5-9-37-35-7-3-25/h11,14-16,24-25H,2-10,12H2,1H3,(H,20,26,27)/t14-,15+,16+/m0/s1
InChIKey
LWKHSXKWAKHXFD-ARFHVFGLSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-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

1
References

0
Patents

619.0664 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.07368 215.5
[M+Na]+ 642.05562 213.1
[M-H]- 618.05912 213.0
[M+NH4]+ 637.10022 213.1
[M+K]+ 658.02956 200.0
[M+H-H2O]+ 602.06366 208.1
[M+HCOO]- 664.06460 220.0
[M+CH3COO]- 678.08025 246.7
[M+Na-2H]- 640.04107 221.7
[M]+ 619.06585 214.2
[M]- 619.06695 214.2
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.