CID 135511266

2-amino-9-[(e)-[(3r)-2,2-difluoro-3-(hydroxymethyl)cyclopropylidene]methyl]-1h-purin-6-one

Structural Information

Molecular Formula
C10H9F2N5O2
SMILES
C1=NC2=C(N1/C=C/3\[C@@H](C3(F)F)CO)N=C(NC2=O)N
InChI
InChI=1S/C10H9F2N5O2/c11-10(12)4(5(10)2-18)1-17-3-14-6-7(17)15-9(13)16-8(6)19/h1,3,5,18H,2H2,(H3,13,15,16,19)/b4-1+/t5-/m0/s1
InChIKey
BNLYXMYAPIIWSK-DEDQZNCWSA-N
Compound name
2-amino-9-[(E)-[(3R)-2,2-difluoro-3-(hydroxymethyl)cyclopropylidene]methyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

269.07242 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.07970 162.4
[M+Na]+ 292.06164 177.6
[M-H]- 268.06514 161.8
[M+NH4]+ 287.10624 172.5
[M+K]+ 308.03558 168.6
[M+H-H2O]+ 252.06968 153.9
[M+HCOO]- 314.07062 179.4
[M+CH3COO]- 328.08627 172.9
[M+Na-2H]- 290.04709 165.8
[M]+ 269.07187 163.1
[M]- 269.07297 163.1
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.