CID 3006937

4-fluoro-2-hydroxymethyl-5-(6-methylsulfanyl-4,5-dihydro-purin-9-yl)-tetrahydro-furan-3-ol

Structural Information

Molecular Formula
C11H15FN4O3S
SMILES
CSC1=NC=NC2C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)F
InChI
InChI=1S/C11H15FN4O3S/c1-20-10-7-9(13-3-14-10)16(4-15-7)11-6(12)8(18)5(2-17)19-11/h3-9,11,17-18H,2H2,1H3/t5-,6-,7?,8-,9?,11-/m1/s1
InChIKey
VZNWCQDYHCZMLI-MQFFUFFHSA-N
Compound name
(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(6-methylsulfanyl-4,5-dihydropurin-9-yl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

302.0849 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.09218 165.9
[M+Na]+ 325.07412 176.3
[M-H]- 301.07762 166.3
[M+NH4]+ 320.11872 179.1
[M+K]+ 341.04806 173.0
[M+H-H2O]+ 285.08216 158.8
[M+HCOO]- 347.08310 174.3
[M+CH3COO]- 361.09875 176.1
[M+Na-2H]- 323.05957 162.6
[M]+ 302.08435 167.2
[M]- 302.08545 167.2
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.