CID 132282547

5'-triphosphoadenylyl-(2'->5')-adenosine

Structural Information

Molecular Formula
C20H28N10O19P4
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C(N=CN=C65)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)O)N
InChI
InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-51(37,38)47-14-12(32)8(2-44-52(39,40)49-53(41,42)48-50(34,35)36)46-20(14)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-33H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)(H2,34,35,36)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
InChIKey
YHHSPPDBQDMAPZ-XPWFQUROSA-N
Compound name
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

836.0483 Da
Monoisotopic Mass

-8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.05558 248.8
[M+Na]+ 859.03752 257.6
[M+NH4]+ 854.08212 252.8
[M+K]+ 875.01146 255.8
[M-H]- 835.04102 248.3
[M+Na-2H]- 857.02297 240.0
[M]+ 836.04775 251.1
[M]- 836.04885 251.1
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

patents stripe