CID 16097991

(2r,3r,5s)-5-(hydroxymethyl)-2-[6-(2-thienyl)purin-9-yl]tetrahydrofuran-3-ol

Structural Information

Molecular Formula
C14H14N4O3S
SMILES
C1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)C4=CC=CS4)CO
InChI
InChI=1S/C14H14N4O3S/c19-5-8-4-9(20)14(21-8)18-7-17-12-11(10-2-1-3-22-10)15-6-16-13(12)18/h1-3,6-9,14,19-20H,4-5H2/t8-,9+,14+/m0/s1
InChIKey
IKJKHCYQXLXEJI-ATEUNZGCSA-N
Compound name
(2R,3R,5S)-5-(hydroxymethyl)-2-(6-thiophen-2-ylpurin-9-yl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.07867 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.08595 167.8
[M+Na]+ 341.06789 179.4
[M-H]- 317.07139 174.3
[M+NH4]+ 336.11249 182.0
[M+K]+ 357.04183 176.2
[M+H-H2O]+ 301.07593 161.9
[M+HCOO]- 363.07687 181.9
[M+CH3COO]- 377.09252 179.6
[M+Na-2H]- 339.05334 165.4
[M]+ 318.07812 172.4
[M]- 318.07922 172.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.