CID 135508929

9-(2(s)-hydroxymethyl-1,3-oxathiolan-5(s)-yloxy)-9h-purin-6(1h)-one

Structural Information

Molecular Formula
C9H10N4O4S
SMILES
C1[C@@H](O[C@@H](S1)CO)ON2C=NC3=C2N=CNC3=O
InChI
InChI=1S/C9H10N4O4S/c14-1-6-16-5(2-18-6)17-13-4-12-7-8(13)10-3-11-9(7)15/h3-6,14H,1-2H2,(H,10,11,15)/t5-,6-/m0/s1
InChIKey
RHFNUHKDMCCIEW-WDSKDSINSA-N
Compound name
9-[[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]oxy]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

270.04227 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.04955 153.6
[M+Na]+ 293.03149 165.1
[M-H]- 269.03499 155.8
[M+NH4]+ 288.07609 167.6
[M+K]+ 309.00543 162.4
[M+H-H2O]+ 253.03953 147.2
[M+HCOO]- 315.04047 167.0
[M+CH3COO]- 329.05612 165.5
[M+Na-2H]- 291.01694 155.1
[M]+ 270.04172 157.8
[M]- 270.04282 157.8
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.