CID 2773170

Chembl3250879

Structural Information

Molecular Formula
C8H11N5O2S
SMILES
C1=NC(=C2C(=N1)N(C(=S)N2)CC(CO)O)N
InChI
InChI=1S/C8H11N5O2S/c9-6-5-7(11-3-10-6)13(8(16)12-5)1-4(15)2-14/h3-4,14-15H,1-2H2,(H,12,16)(H2,9,10,11)
InChIKey
XCKLGISSHYIIKJ-UHFFFAOYSA-N
Compound name
6-amino-9-(2,3-dihydroxypropyl)-7H-purine-8-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

241.06334 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.07062 149.8
[M+Na]+ 264.05256 160.9
[M-H]- 240.05606 146.3
[M+NH4]+ 259.09716 163.6
[M+K]+ 280.02650 154.9
[M+H-H2O]+ 224.06060 143.3
[M+HCOO]- 286.06154 162.0
[M+CH3COO]- 300.07719 160.4
[M+Na-2H]- 262.03801 152.0
[M]+ 241.06279 150.4
[M]- 241.06389 150.4
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.