CID 135438179

145913-82-2

Structural Information

Molecular Formula
C9H11N5O3S
SMILES
C1[C@H](O[C@H](S1)CO)N2C=NC3=C2N=C(NC3=O)N
InChI
InChI=1S/C9H11N5O3S/c10-9-12-7-6(8(16)13-9)11-3-14(7)4-2-18-5(1-15)17-4/h3-5,15H,1-2H2,(H3,10,12,13,16)/t4-,5+/m0/s1
InChIKey
VIUJWDGLDRZXDG-CRCLSJGQSA-N
Compound name
2-amino-9-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

269.05826 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.06554 155.2
[M+Na]+ 292.04748 166.9
[M-H]- 268.05098 157.3
[M+NH4]+ 287.09208 169.0
[M+K]+ 308.02142 163.0
[M+H-H2O]+ 252.05552 148.8
[M+HCOO]- 314.05646 168.7
[M+CH3COO]- 328.07211 166.8
[M+Na-2H]- 290.03293 155.9
[M]+ 269.05771 156.9
[M]- 269.05881 156.9
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.