CID 3006936

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

Structural Information

Molecular Formula
C12H17FN4O4
SMILES
CCOC1=NC=NC2C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)F
InChI
InChI=1S/C12H17FN4O4/c1-2-20-11-8-10(14-4-15-11)17(5-16-8)12-7(13)9(19)6(3-18)21-12/h4-10,12,18-19H,2-3H2,1H3/t6-,7-,8?,9-,10?,12-/m1/s1
InChIKey
DOVWPHCFQHSIFW-SNPKVZSRSA-N
Compound name
(2R,3R,4R,5R)-5-(6-ethoxy-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

300.12338 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.13066 167.3
[M+Na]+ 323.11260 176.1
[M-H]- 299.11610 167.2
[M+NH4]+ 318.15720 179.3
[M+K]+ 339.08654 173.6
[M+H-H2O]+ 283.12064 158.5
[M+HCOO]- 345.12158 179.8
[M+CH3COO]- 359.13723 197.6
[M+Na-2H]- 321.09805 166.1
[M]+ 300.12283 167.4
[M]- 300.12393 167.4
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.