CID 491791

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

Structural Information

Molecular Formula
C20H21N8O13P3S
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(N4C3=NC=C4)SCC(=O)C5=CC=C(C=C5)N=[N+]=[N-])COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI
InChI=1S/C20H21N8O13P3S/c21-26-25-12-3-1-11(2-4-12)14(30)9-45-20-24-19-17(18-22-5-6-27(18)20)23-10-28(19)16-7-13(29)15(39-16)8-38-43(34,35)41-44(36,37)40-42(31,32)33/h1-6,10,13,15-16,29H,7-9H2,(H,34,35)(H,36,37)(H2,31,32,33)/t13-,15+,16+/m0/s1
InChIKey
SPZKDSFFAPBMHZ-NUEKZKHPSA-N
Compound name
[[(2R,3S,5R)-5-[5-[2-(4-azidophenyl)-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

706.0162 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.02348 228.2
[M+Na]+ 729.00542 237.9
[M-H]- 705.00892 227.4
[M+NH4]+ 724.05002 232.0
[M+K]+ 744.97936 234.0
[M+H-H2O]+ 689.01346 214.8
[M+HCOO]- 751.01440 233.7
[M+CH3COO]- 765.03005 260.9
[M+Na-2H]- 726.99087 228.6
[M]+ 706.01565 248.1
[M]- 706.01675 248.1
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.