CID 14657002

Schembl9346409

Structural Information

Molecular Formula
C10H13N5O3S
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3SN)CO)O
InChI
InChI=1S/C10H13N5O3S/c11-19-10-8-9(12-3-13-10)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2,11H2/t5-,6+,7+/m0/s1
InChIKey
IKGKIUWGFOLQGY-RRKCRQDMSA-N
Compound name
(2R,3S,5R)-5-(6-aminosulfanylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

283.0739 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.08118 159.0
[M+Na]+ 306.06312 170.0
[M-H]- 282.06662 160.9
[M+NH4]+ 301.10772 172.3
[M+K]+ 322.03706 166.5
[M+H-H2O]+ 266.07116 152.4
[M+HCOO]- 328.07210 172.1
[M+CH3COO]- 342.08775 170.2
[M+Na-2H]- 304.04857 159.3
[M]+ 283.07335 161.7
[M]- 283.07445 161.7
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