CID 492116

5'-mercapto-5'-deoxy-5'-noraristeromycin

Structural Information

Molecular Formula
C9H11N5O3S
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)S)O)O)N
InChI
InChI=1S/C9H11N5O3S/c10-6-3-7(12-1-11-6)14(2-13-3)8-4(15)5(16)9(18)17-8/h1-2,4-5,8-9,15-16,18H,(H2,10,11,12)/t4-,5+,8-,9-/m1/s1
InChIKey
PMDJIRZBLMMJDF-NFNBNWGISA-N
Compound name
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-sulfanyloxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

269.05826 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.06554 156.3
[M+Na]+ 292.04748 168.6
[M-H]- 268.05098 158.8
[M+NH4]+ 287.09208 170.5
[M+K]+ 308.02142 165.2
[M+H-H2O]+ 252.05552 150.2
[M+HCOO]- 314.05646 169.6
[M+CH3COO]- 328.07211 168.2
[M+Na-2H]- 290.03293 156.3
[M]+ 269.05771 159.1
[M]- 269.05881 159.1
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

No patent data available for this compound.