CID 135434132

Chembl514945

Structural Information

Molecular Formula
C10H9FN4O2S
SMILES
C1=C([C@H](S[C@H]1CO)N2C=NC3=C2N=CNC3=O)F
InChI
InChI=1S/C10H9FN4O2S/c11-6-1-5(2-16)18-10(6)15-4-14-7-8(15)12-3-13-9(7)17/h1,3-5,10,16H,2H2,(H,12,13,17)/t5-,10+/m1/s1
InChIKey
RURYYXGWPHMEPS-FWOIEVBISA-N
Compound name
9-[(2S,5R)-3-fluoro-5-(hydroxymethyl)-2,5-dihydrothiophen-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

268.04303 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.05031 154.1
[M+Na]+ 291.03225 167.5
[M-H]- 267.03575 155.0
[M+NH4]+ 286.07685 170.0
[M+K]+ 307.00619 161.7
[M+H-H2O]+ 251.04029 146.8
[M+HCOO]- 313.04123 168.0
[M+CH3COO]- 327.05688 166.2
[M+Na-2H]- 289.01770 154.2
[M]+ 268.04248 156.3
[M]- 268.04358 156.3
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

patents stripe