CID 676166

6-mercaptopurine riboside

Structural Information

Molecular Formula
C10H12N4O4S
SMILES
C1=NC(=S)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C10H12N4O4S/c15-1-4-6(16)7(17)10(18-4)14-3-13-5-8(14)11-2-12-9(5)19/h2-4,6-7,10,15-17H,1H2,(H,11,12,19)/t4-,6-,7-,10-/m1/s1
InChIKey
NKGPJODWTZCHGF-KQYNXXCUSA-N
Compound name
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

829
References

5473
Patents

284.05792 Da
Monoisotopic Mass

-0.6
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