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]+ 248.114196 158.9
[M+Na]+ 270.096138 168.7
[M-H]- 246.099644 159.4
[M+NH4]+ 265.140743 166.0
[M+K]+ 286.070078 165.9
[M+H-H2O]+ 230.104180 145.1
[M+HCOO]- 292.105121 175.5
[M+CH3COO]- 306.120771 195.2
[M+Na-2H]- 268.081586 161.0
[M]+ 247.10637142 166.1
[M]- 247.10746858 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.