CID 135407321

9-[(2r,4r)-2-(hydroxymethyl)-1,3-dithiolan-4-yl]-1h-purin-6-one

Structural Information

Molecular Formula
C9H10N4O2S2
SMILES
C1[C@@H](S[C@@H](S1)CO)N2C=NC3=C2N=CNC3=O
InChI
InChI=1S/C9H10N4O2S2/c14-1-6-16-2-5(17-6)13-4-12-7-8(13)10-3-11-9(7)15/h3-6,14H,1-2H2,(H,10,11,15)/t5-,6-/m1/s1
InChIKey
BNAIHEOFOUZUCL-PHDIDXHHSA-N
Compound name
9-[(2R,4R)-2-(hydroxymethyl)-1,3-dithiolan-4-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.0245 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.03178 153.5
[M+Na]+ 293.01372 166.2
[M-H]- 269.01722 155.1
[M+NH4]+ 288.05832 169.7
[M+K]+ 308.98766 160.5
[M+H-H2O]+ 253.02176 148.5
[M+HCOO]- 315.02270 162.5
[M+CH3COO]- 329.03835 165.1
[M+Na-2H]- 290.99917 152.7
[M]+ 270.02395 156.0
[M]- 270.02505 156.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.