CID 3000257

Tpddr

Structural Information

Molecular Formula
C10H12N4O2S
SMILES
C1C[C@@H](O[C@@H]1CO)N2C=NC3=C2NC=NC3=S
InChI
InChI=1S/C10H12N4O2S/c15-3-6-1-2-7(16-6)14-5-13-8-9(14)11-4-12-10(8)17/h4-7,15H,1-3H2,(H,11,12,17)/t6-,7+/m0/s1
InChIKey
OTMDHMUDOABXMY-NKWVEPMBSA-N
Compound name
9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

35
Patents

252.0681 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.07538 153.0
[M+Na]+ 275.05732 164.8
[M-H]- 251.06082 155.1
[M+NH4]+ 270.10192 168.0
[M+K]+ 291.03126 160.6
[M+H-H2O]+ 235.06536 146.5
[M+HCOO]- 297.06630 165.7
[M+CH3COO]- 311.08195 164.8
[M+Na-2H]- 273.04277 153.5
[M]+ 252.06755 154.8
[M]- 252.06865 154.8
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

patents stripe