CID 15954266

Chembl3250894

Structural Information

Molecular Formula
C12H15N5O4
SMILES
CC(=O)OC[C@H](CN1C=NC2=C(N=CN=C21)N)OC(=O)C
InChI
InChI=1S/C12H15N5O4/c1-7(18)20-4-9(21-8(2)19)3-17-6-16-10-11(13)14-5-15-12(10)17/h5-6,9H,3-4H2,1-2H3,(H2,13,14,15)/t9-/m0/s1
InChIKey
VQJADWXWDXCUGA-VIFPVBQESA-N
Compound name
[(2S)-2-acetyloxy-3-(6-aminopurin-9-yl)propyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

293.1124 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.11968 164.6
[M+Na]+ 316.10162 173.3
[M-H]- 292.10512 164.4
[M+NH4]+ 311.14622 176.9
[M+K]+ 332.07556 171.6
[M+H-H2O]+ 276.10966 155.5
[M+HCOO]- 338.11060 183.6
[M+CH3COO]- 352.12625 203.3
[M+Na-2H]- 314.08707 167.7
[M]+ 293.11185 169.9
[M]- 293.11295 169.9
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

No patent data available for this compound.