CID 491793

2-(2,3,5,6-tetrafluoro-4-azidophenacy)-thio-1,n6-etheno-2'-deoxyadenosine 5'-triphosphate

Structural Information

Molecular Formula
C20H17F4N8O13P3S
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(N4C3=NC=C4)SCC(=O)C5=C(C(=C(C(=C5F)F)N=[N+]=[N-])F)F)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI
InChI=1S/C20H17F4N8O13P3S/c21-12-11(13(22)15(24)16(14(12)23)29-30-25)8(34)5-49-20-28-19-17(18-26-1-2-31(18)20)27-6-32(19)10-3-7(33)9(43-10)4-42-47(38,39)45-48(40,41)44-46(35,36)37/h1-2,6-7,9-10,33H,3-5H2,(H,38,39)(H,40,41)(H2,35,36,37)/t7-,9+,10+/m0/s1
InChIKey
VHHLIURKWSKWSM-FXBDTBDDSA-N
Compound name
[[(2R,3S,5R)-5-[5-[2-(4-azido-2,3,5,6-tetrafluorophenyl)-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

777.97845 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.98573 247.8
[M+Na]+ 800.96767 258.4
[M-H]- 776.97117 248.1
[M+NH4]+ 796.01227 252.1
[M+K]+ 816.94161 252.6
[M+H-H2O]+ 760.97571 235.6
[M+HCOO]- 822.97665 253.4
[M+CH3COO]- 836.99230 275.1
[M+Na-2H]- 798.95312 250.0
[M]+ 777.97790 268.6
[M]- 777.97900 268.6
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.