CID 6481575

[(2s,3r,4r,5r)-4-(acetoxymethyl)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl]methyl acetate

Structural Information

Molecular Formula
C16H21N5O6
SMILES
CC(=O)OC[C@@H]1[C@H](O[C@H]([C@H]1COC(=O)C)N2C=NC3=C(N=CN=C32)N)CO
InChI
InChI=1S/C16H21N5O6/c1-8(23)25-4-10-11(5-26-9(2)24)16(27-12(10)3-22)21-7-20-13-14(17)18-6-19-15(13)21/h6-7,10-12,16,22H,3-5H2,1-2H3,(H2,17,18,19)/t10-,11-,12+,16+/m0/s1
InChIKey
LJNRBYQQJSYTEJ-PVTKRXDGSA-N
Compound name
[(2S,3R,4R,5R)-4-(acetyloxymethyl)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

379.14917 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.15645 186.1
[M+Na]+ 402.13839 193.8
[M-H]- 378.14189 188.9
[M+NH4]+ 397.18299 194.7
[M+K]+ 418.11233 192.5
[M+H-H2O]+ 362.14643 177.4
[M+HCOO]- 424.14737 201.8
[M+CH3COO]- 438.16302 217.4
[M+Na-2H]- 400.12384 184.1
[M]+ 379.14862 191.6
[M]- 379.14972 191.6
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.