CID 135410303

Thiopurinol riboside

Structural Information

Molecular Formula
C10H12N4O4S
SMILES
C1=NN(C2=C1C(=S)N=CN2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C10H12N4O4S/c15-2-5-6(16)7(17)10(18-5)14-8-4(1-13-14)9(19)12-3-11-8/h1,3,5-7,10,15-17H,2H2,(H,11,12,19)/t5-,6-,7-,10-/m1/s1
InChIKey
ZQNNJRBAYGYPHC-DAGMQNCNSA-N
Compound name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrazolo[3,4-d]pyrimidine-4-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

16
Patents

284.05792 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.06520 160.4
[M+Na]+ 307.04714 172.2
[M-H]- 283.05064 160.6
[M+NH4]+ 302.09174 173.0
[M+K]+ 323.02108 167.5
[M+H-H2O]+ 267.05518 155.0
[M+HCOO]- 329.05612 170.4
[M+CH3COO]- 343.07177 171.1
[M+Na-2H]- 305.03259 159.4
[M]+ 284.05737 162.3
[M]- 284.05847 162.3
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