CID 135479934

2-amino-9-((2r,3r,4s,5r)-4-hydroxy-5-hydroxymethyl-3-trifluoromethyl-tetrahydro-furan-2-yl)-1,9-dihydro-purin-6-one

Structural Information

Molecular Formula
C11H12F3N5O4
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)C(F)(F)F)N=C(NC2=O)N
InChI
InChI=1S/C11H12F3N5O4/c12-11(13,14)4-6(21)3(1-20)23-9(4)19-2-16-5-7(19)17-10(15)18-8(5)22/h2-4,6,9,20-21H,1H2,(H3,15,17,18,22)/t3-,4-,6-,9-/m1/s1
InChIKey
LBDSEBOQDLJOKI-DXTOWSMRSA-N
Compound name
2-amino-9-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

335.08414 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.09142 170.7
[M+Na]+ 358.07336 182.0
[M-H]- 334.07686 168.1
[M+NH4]+ 353.11796 180.5
[M+K]+ 374.04730 177.4
[M+H-H2O]+ 318.08140 161.5
[M+HCOO]- 380.08234 181.7
[M+CH3COO]- 394.09799 203.4
[M+Na-2H]- 356.05881 170.8
[M]+ 335.08359 167.1
[M]- 335.08469 167.1
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.