CID 3000603

789-61-7

Structural Information

Molecular Formula
C10H13N5O3S
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3=S)N)CO)O
InChI
InChI=1S/C10H13N5O3S/c11-10-13-8-7(9(19)14-10)12-3-15(8)6-1-4(17)5(2-16)18-6/h3-6,16-17H,1-2H2,(H3,11,13,14,19)/t4-,5+,6+/m0/s1
InChIKey
SCVJRXQHFJXZFZ-KVQBGUIXSA-N
Compound name
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

30
References

18944
Patents

283.0739 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.08118 160.9
[M+Na]+ 306.06312 172.5
[M-H]- 282.06662 161.9
[M+NH4]+ 301.10772 173.7
[M+K]+ 322.03706 167.5
[M+H-H2O]+ 266.07116 154.9
[M+HCOO]- 328.07210 172.5
[M+CH3COO]- 342.08775 171.6
[M+Na-2H]- 304.04857 160.0
[M]+ 283.07335 161.6
[M]- 283.07445 161.6
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