CID 137314875

2-amino-9-[(2r,4s,5r)-4-hydroxy-5-(hydroxymethyl)-5-(trifluoromethyl)tetrahydrofuran-2-yl]-1h-purin-6-one

Structural Information

Molecular Formula
C11H12F3N5O4
SMILES
C1[C@@H]([C@](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)(CO)C(F)(F)F)O
InChI
InChI=1S/C11H12F3N5O4/c12-11(13,14)10(2-20)4(21)1-5(23-10)19-3-16-6-7(19)17-9(15)18-8(6)22/h3-5,20-21H,1-2H2,(H3,15,17,18,22)/t4-,5+,10+/m0/s1
InChIKey
RMMFPMWOOLDEBP-LBACSGLVSA-N
Compound name
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.08414 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.09142 168.0
[M+Na]+ 358.07336 179.5
[M-H]- 334.07686 165.3
[M+NH4]+ 353.11796 179.6
[M+K]+ 374.04730 175.2
[M+H-H2O]+ 318.08140 159.2
[M+HCOO]- 380.08234 179.2
[M+CH3COO]- 394.09799 201.5
[M+Na-2H]- 356.05881 170.4
[M]+ 335.08359 164.5
[M]- 335.08469 164.5
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.