CID 135435177

8-amino-2-ethoxy-9-(3-fluoro-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1,9-dihydro-purin-6-one

Structural Information

Molecular Formula
C12H16FN5O5
SMILES
CCOC1=NC2=C(C(=O)N1)N=C(N2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)F)N
InChI
InChI=1S/C12H16FN5O5/c1-2-22-12-16-8-6(9(21)17-12)15-11(14)18(8)10-5(13)7(20)4(3-19)23-10/h4-5,7,10,19-20H,2-3H2,1H3,(H2,14,15)(H,16,17,21)/t4-,5-,7-,10-/m1/s1
InChIKey
NIJJGHMLHCLFMC-QYYRPYCUSA-N
Compound name
8-amino-2-ethoxy-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.11356 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.12084 172.0
[M+Na]+ 352.10278 183.0
[M-H]- 328.10628 171.9
[M+NH4]+ 347.14738 182.1
[M+K]+ 368.07672 179.1
[M+H-H2O]+ 312.11082 163.7
[M+HCOO]- 374.11176 186.5
[M+CH3COO]- 388.12741 204.9
[M+Na-2H]- 350.08823 170.9
[M]+ 329.11301 173.3
[M]- 329.11411 173.3
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.