CID 5271667

Chembl97311

Structural Information

Molecular Formula
C9H11N5O3
SMILES
COC(=O)C(CN1C=NC2=C(N=CN=C21)N)O
InChI
InChI=1S/C9H11N5O3/c1-17-9(16)5(15)2-14-4-13-6-7(10)11-3-12-8(6)14/h3-5,15H,2H2,1H3,(H2,10,11,12)
InChIKey
DCXKWXBHBFEFIE-UHFFFAOYSA-N
Compound name
methyl 3-(6-aminopurin-9-yl)-2-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

237.08618 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.09346 149.9
[M+Na]+ 260.07540 159.7
[M-H]- 236.07890 148.6
[M+NH4]+ 255.12000 164.0
[M+K]+ 276.04934 157.2
[M+H-H2O]+ 220.08344 141.5
[M+HCOO]- 282.08438 169.0
[M+CH3COO]- 296.10003 190.4
[M+Na-2H]- 258.06085 155.1
[M]+ 237.08563 152.4
[M]- 237.08673 152.4
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.