CID 3006948

(2r,3r,4r,5r)-5-(2-amino-6-methylsulfanyl-4,5-dihydropurin-9-yl)-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-ol

Structural Information

Molecular Formula
C11H16FN5O3S
SMILES
CSC1=NC(=NC2C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)F)N
InChI
InChI=1S/C11H16FN5O3S/c1-21-9-6-8(15-11(13)16-9)17(3-14-6)10-5(12)7(19)4(2-18)20-10/h3-8,10,18-19H,2H2,1H3,(H2,13,15)/t4-,5-,6?,7-,8?,10-/m1/s1
InChIKey
ZQWCFJKNTDRVDZ-HMJOIHBISA-N
Compound name
(2R,3R,4R,5R)-5-(2-amino-6-methylsulfanyl-4,5-dihydropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

317.0958 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.10308 170.0
[M+Na]+ 340.08502 180.1
[M-H]- 316.08852 170.2
[M+NH4]+ 335.12962 182.2
[M+K]+ 356.05896 176.3
[M+H-H2O]+ 300.09306 162.9
[M+HCOO]- 362.09400 178.6
[M+CH3COO]- 376.10965 179.6
[M+Na-2H]- 338.07047 166.1
[M]+ 317.09525 170.0
[M]- 317.09635 170.0
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.