CID 5270775

Chembl97619

Structural Information

Molecular Formula
C13H19N5O3
SMILES
CC(C)CCOC(=O)C(CN1C=NC2=C(N=CN=C21)N)O
InChI
InChI=1S/C13H19N5O3/c1-8(2)3-4-21-13(20)9(19)5-18-7-17-10-11(14)15-6-16-12(10)18/h6-9,19H,3-5H2,1-2H3,(H2,14,15,16)
InChIKey
RQEHDTVHWNRJMI-UHFFFAOYSA-N
Compound name
3-methylbutyl 3-(6-aminopurin-9-yl)-2-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

293.1488 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.15608 168.0
[M+Na]+ 316.13802 175.6
[M-H]- 292.14152 166.2
[M+NH4]+ 311.18262 179.7
[M+K]+ 332.11196 172.9
[M+H-H2O]+ 276.14606 159.0
[M+HCOO]- 338.14700 184.7
[M+CH3COO]- 352.16265 203.1
[M+Na-2H]- 314.12347 170.0
[M]+ 293.14825 171.2
[M]- 293.14935 171.2
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.