CID 135429684

Chembl3250883

Structural Information

Molecular Formula
C8H10N4O3
SMILES
C1=NC2=C(C(=O)N1)N=CN2C[C@@H](CO)O
InChI
InChI=1S/C8H10N4O3/c13-2-5(14)1-12-4-11-6-7(12)9-3-10-8(6)15/h3-5,13-14H,1-2H2,(H,9,10,15)/t5-/m0/s1
InChIKey
IIFAZDZRSYMVLO-YFKPBYRVSA-N
Compound name
9-[(2S)-2,3-dihydroxypropyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

210.07529 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.08257 143.1
[M+Na]+ 233.06451 153.6
[M-H]- 209.06801 139.5
[M+NH4]+ 228.10911 157.5
[M+K]+ 249.03845 149.4
[M+H-H2O]+ 193.07255 135.5
[M+HCOO]- 255.07349 160.0
[M+CH3COO]- 269.08914 178.0
[M+Na-2H]- 231.04996 149.2
[M]+ 210.07474 143.9
[M]- 210.07584 143.9
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

patents stripe