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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.