CID 3006946

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

Structural Information

Molecular Formula
C12H18FN5O4
SMILES
CCOC1=NC(=NC2C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)F)N
InChI
InChI=1S/C12H18FN5O4/c1-2-21-10-7-9(16-12(14)17-10)18(4-15-7)11-6(13)8(20)5(3-19)22-11/h4-9,11,19-20H,2-3H2,1H3,(H2,14,16)/t5-,6-,7?,8-,9?,11-/m1/s1
InChIKey
VDOKMWWXHLKSGG-MQFFUFFHSA-N
Compound name
(2R,3R,4R,5R)-5-(2-amino-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

315.13428 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.14156 171.5
[M+Na]+ 338.12350 180.3
[M-H]- 314.12700 171.4
[M+NH4]+ 333.16810 182.7
[M+K]+ 354.09744 177.5
[M+H-H2O]+ 298.13154 162.8
[M+HCOO]- 360.13248 184.4
[M+CH3COO]- 374.14813 203.7
[M+Na-2H]- 336.10895 169.5
[M]+ 315.13373 170.5
[M]- 315.13483 170.5
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.