CID 504751

2-(3-fluoropropyn-1-yl)-6-chloro-9-(.beta.-d-ribofuranosyl)purine

Structural Information

Molecular Formula
C13H12ClFN4O4
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(N=C2Cl)C#CCF
InChI
InChI=1S/C13H12ClFN4O4/c14-11-8-12(18-7(17-11)2-1-3-15)19(5-16-8)13-10(22)9(21)6(4-20)23-13/h5-6,9-10,13,20-22H,3-4H2/t6-,9-,10-,13-/m1/s1
InChIKey
QPXSNGQSQRWRKK-ZRFIDHNTSA-N
Compound name
(2R,3R,4S,5R)-2-[6-chloro-2-(3-fluoroprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

342.0531 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.06038 166.9
[M+Na]+ 365.04232 179.7
[M-H]- 341.04582 163.2
[M+NH4]+ 360.08692 175.8
[M+K]+ 381.01626 172.8
[M+H-H2O]+ 325.05036 151.8
[M+HCOO]- 387.05130 170.8
[M+CH3COO]- 401.06695 174.7
[M+Na-2H]- 363.02777 164.9
[M]+ 342.05255 163.5
[M]- 342.05365 163.5
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.