CID 5271670

Chembl99405

Structural Information

Molecular Formula
C12H17N5O3
SMILES
CC(C)(C)OC(=O)C(CN1C=NC2=C(N=CN=C21)N)O
InChI
InChI=1S/C12H17N5O3/c1-12(2,3)20-11(19)7(18)4-17-6-16-8-9(13)14-5-15-10(8)17/h5-7,18H,4H2,1-3H3,(H2,13,14,15)
InChIKey
HLHCESWWNDAOOP-UHFFFAOYSA-N
Compound name
tert-butyl 3-(6-aminopurin-9-yl)-2-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

279.13315 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.14043 165.4
[M+Na]+ 302.12237 174.3
[M-H]- 278.12587 164.1
[M+NH4]+ 297.16697 178.0
[M+K]+ 318.09631 171.7
[M+H-H2O]+ 262.13041 157.4
[M+HCOO]- 324.13135 181.9
[M+CH3COO]- 338.14700 199.0
[M+Na-2H]- 300.10782 169.9
[M]+ 279.13260 168.3
[M]- 279.13370 168.3
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.