CID 491799

2-(4-fluorophenacy)-thio-1, n6-etheno-2'-deoxyadenosine 5'-triphosphate

Structural Information

Molecular Formula
C20H21FN5O13P3S
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(N4C3=NC=C4)SCC(=O)C5=CC=C(C=C5)F)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI
InChI=1S/C20H21FN5O13P3S/c21-12-3-1-11(2-4-12)14(28)9-43-20-24-19-17(18-22-5-6-25(18)20)23-10-26(19)16-7-13(27)15(37-16)8-36-41(32,33)39-42(34,35)38-40(29,30)31/h1-6,10,13,15-16,27H,7-9H2,(H,32,33)(H,34,35)(H2,29,30,31)/t13-,15+,16+/m0/s1
InChIKey
CWZFDBAFKLSIGK-NUEKZKHPSA-N
Compound name
[[(2R,3S,5R)-5-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylimidazo[2,1-f]purin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

683.0054 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.01268 226.4
[M+Na]+ 705.99462 236.5
[M-H]- 681.99812 223.9
[M+NH4]+ 701.03922 228.4
[M+K]+ 721.96856 229.4
[M+H-H2O]+ 666.00266 211.2
[M+HCOO]- 728.00360 230.4
[M+CH3COO]- 742.01925 256.8
[M+Na-2H]- 703.98007 212.1
[M]+ 683.00485 228.7
[M]- 683.00595 228.7
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.