CID 482504

Chembl67859

Structural Information

Molecular Formula
C10H13N5O3S
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@@H]3[C@H]([C@@H]([C@H](S3)CO)O)O)N
InChI
InChI=1S/C10H13N5O3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7+,10+/m1/s1
InChIKey
SIGIJBMOORTVPB-KMPDEGCQSA-N
Compound name
(2S,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)thiolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

12
Patents

283.0739 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.08118 159.6
[M+Na]+ 306.06312 170.6
[M-H]- 282.06662 160.0
[M+NH4]+ 301.10772 173.6
[M+K]+ 322.03706 165.5
[M+H-H2O]+ 266.07116 153.4
[M+HCOO]- 328.07210 171.9
[M+CH3COO]- 342.08775 170.2
[M+Na-2H]- 304.04857 158.7
[M]+ 283.07335 160.5
[M]- 283.07445 160.5
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