CID 135483829

(+/-)-.beta.-9-(4-hydroxymethyl-tetrahydro-thiophen-2-yl)-9h-purin-6-one

Structural Information

Molecular Formula
C10H12N4O2S
SMILES
C1[C@@H](CS[C@@H]1N2C=NC3=C2N=CNC3=O)CO
InChI
InChI=1S/C10H12N4O2S/c15-2-6-1-7(17-3-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m1/s1
InChIKey
FDUZUDSAXYQYSA-RQJHMYQMSA-N
Compound name
9-[(2S,4R)-4-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

252.0681 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.07538 153.2
[M+Na]+ 275.05732 164.8
[M-H]- 251.06082 154.7
[M+NH4]+ 270.10192 169.5
[M+K]+ 291.03126 159.8
[M+H-H2O]+ 235.06536 146.5
[M+HCOO]- 297.06630 166.8
[M+CH3COO]- 311.08195 164.9
[M+Na-2H]- 273.04277 153.6
[M]+ 252.06755 154.6
[M]- 252.06865 154.6
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.