CID 6483434

[(2r,3s,5r)-5-(6-amino-2-fluoro-purin-9-yl)-2-ethynyl-3-hydroxy-tetrahydrofuran-2-yl]methoxyphosphinic acid

Structural Information

Molecular Formula
C12H12FN5O5P
SMILES
C#C[C@]1([C@H](C[C@@H](O1)N2C=NC3=C(N=C(N=C32)F)N)O)CO[P+](=O)O
InChI
InChI=1S/C12H11FN5O5P/c1-2-12(4-22-24(20)21)6(19)3-7(23-12)18-5-15-8-9(14)16-11(13)17-10(8)18/h1,5-7,19H,3-4H2,(H2-,14,16,17,20,21)/p+1/t6-,7+,12+/m0/s1
InChIKey
LPVOSFCSZQHXDU-QRPMWFLTSA-O
Compound name
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.056 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.06328 164.1
[M+Na]+ 379.04522 174.0
[M-H]- 355.04872 160.6
[M+NH4]+ 374.08982 172.8
[M+K]+ 395.01916 165.4
[M+H-H2O]+ 339.05326 149.0
[M+HCOO]- 401.05420 177.6
[M+CH3COO]- 415.06985 208.0
[M+Na-2H]- 377.03067 164.6
[M]+ 356.05545 158.0
[M]- 356.05655 158.0
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.