CID 497801

2,2-dimethyl-thiopropionic acid s-(2-{[3-azido-5-(5-methyl-2,4-dioxo-3,4-dihydro-2h-pyrimidin-1-yl)-tetrahydro-furan-2-ylmethoxy]-fluoro-phosphoryloxy}-ethyl) ester

Structural Information

Molecular Formula
C17H25FN5O7PS
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OCCSC(=O)C(C)(C)C)F)N=[N+]=[N-]
InChI
InChI=1S/C17H25FN5O7PS/c1-10-8-23(16(26)20-14(10)24)13-7-11(21-22-19)12(30-13)9-29-31(18,27)28-5-6-32-15(25)17(2,3)4/h8,11-13H,5-7,9H2,1-4H3,(H,20,24,26)/t11-,12+,13+,31?/m0/s1
InChIKey
CTNAZMFOILRXQU-OAUZWUJESA-N
Compound name
S-[2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-fluorophosphoryl]oxyethyl] 2,2-dimethylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

493.11963 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.12691 207.0
[M+Na]+ 516.10885 210.5
[M-H]- 492.11235 211.0
[M+NH4]+ 511.15345 212.1
[M+K]+ 532.08279 204.3
[M+H-H2O]+ 476.11689 199.8
[M+HCOO]- 538.11783 226.9
[M+CH3COO]- 552.13348 234.7
[M+Na-2H]- 514.09430 210.9
[M]+ 493.11908 209.6
[M]- 493.12018 209.6
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.