CID 135479906

Chembl514452

Structural Information

Molecular Formula
C10H11F2N5O3
SMILES
C1[C@H](O[C@H](C1(F)F)CO)N2C=NC3=C2N=C(NC3=O)N
InChI
InChI=1S/C10H11F2N5O3/c11-10(12)1-5(20-4(10)2-18)17-3-14-6-7(17)15-9(13)16-8(6)19/h3-5,18H,1-2H2,(H3,13,15,16,19)/t4-,5-/m0/s1
InChIKey
OCAASPACHJUHDN-WHFBIAKZSA-N
Compound name
2-amino-9-[(2S,5S)-4,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

287.083 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.09028 156.8
[M+Na]+ 310.07222 169.2
[M-H]- 286.07572 156.5
[M+NH4]+ 305.11682 171.1
[M+K]+ 326.04616 164.9
[M+H-H2O]+ 270.08026 147.9
[M+HCOO]- 332.08120 172.4
[M+CH3COO]- 346.09685 168.0
[M+Na-2H]- 308.05767 159.1
[M]+ 287.08245 155.0
[M]- 287.08355 155.0
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.