CID 3037127

2'-deoxy-6-thioinosine

Structural Information

Molecular Formula
C10H12N4O3S
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NC3=S)CO)O
InChI
InChI=1S/C10H12N4O3S/c15-2-6-5(16)1-7(17-6)14-4-13-8-9(14)11-3-12-10(8)18/h3-7,15-16H,1-2H2,(H,11,12,18)/t5-,6+,7+/m0/s1
InChIKey
WACLJMMBCDNRJE-RRKCRQDMSA-N
Compound name
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

50
Patents

268.06302 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.07030 156.8
[M+Na]+ 291.05224 168.6
[M-H]- 267.05574 157.9
[M+NH4]+ 286.09684 170.6
[M+K]+ 307.02618 164.1
[M+H-H2O]+ 251.06028 150.8
[M+HCOO]- 313.06122 168.1
[M+CH3COO]- 327.07687 168.0
[M+Na-2H]- 289.03769 156.5
[M]+ 268.06247 158.6
[M]- 268.06357 158.6
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

patents stripe