CID 135400890

Chembl5418111

Structural Information

Molecular Formula
C11H13N5O2
SMILES
C=C1C[C@H]([C@@H]1CO)N2C=NC3=C2N=C(NC3=O)N
InChI
InChI=1S/C11H13N5O2/c1-5-2-7(6(5)3-17)16-4-13-8-9(16)14-11(12)15-10(8)18/h4,6-7,17H,1-3H2,(H3,12,14,15,18)/t6-,7-/m1/s1
InChIKey
ONJKDIFMKSGBQR-RNFRBKRXSA-N
Compound name
2-amino-9-[(1R,2R)-2-(hydroxymethyl)-3-methylidenecyclobutyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

247.10692 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.11420 158.9
[M+Na]+ 270.09614 168.7
[M-H]- 246.09964 159.4
[M+NH4]+ 265.14074 166.0
[M+K]+ 286.07008 165.9
[M+H-H2O]+ 230.10418 145.1
[M+HCOO]- 292.10512 175.5
[M+CH3COO]- 306.12077 195.2
[M+Na-2H]- 268.08159 161.0
[M]+ 247.10637 166.1
[M]- 247.10747 166.1
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.