CID 135434851

2-(3-fluoropropyn-1-yl)-9-(.beta.-d-ribofuranosyl)hypoxanthine

Structural Information

Molecular Formula
C13H13FN4O5
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)C#CCF
InChI
InChI=1S/C13H13FN4O5/c14-3-1-2-7-16-11-8(12(22)17-7)15-5-18(11)13-10(21)9(20)6(4-19)23-13/h5-6,9-10,13,19-21H,3-4H2,(H,16,17,22)/t6-,9-,10-,13-/m1/s1
InChIKey
OQQISOJBKPDFIO-ZRFIDHNTSA-N
Compound name
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(3-fluoroprop-1-ynyl)-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

324.087 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.09428 165.8
[M+Na]+ 347.07622 177.4
[M-H]- 323.07972 161.1
[M+NH4]+ 342.12082 173.7
[M+K]+ 363.05016 171.4
[M+H-H2O]+ 307.08426 150.7
[M+HCOO]- 369.08520 172.8
[M+CH3COO]- 383.10085 173.1
[M+Na-2H]- 345.06167 163.7
[M]+ 324.08645 159.8
[M]- 324.08755 159.8
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.