CID 135433593

Chembl38566

Structural Information

Molecular Formula
C10H11N5O2
SMILES
C\1[C@@H](/C1=C\N2C=NC3=C2N=C(NC3=O)N)CO
InChI
InChI=1S/C10H11N5O2/c11-10-13-8-7(9(17)14-10)12-4-15(8)2-5-1-6(5)3-16/h2,4,6,16H,1,3H2,(H3,11,13,14,17)/b5-2-/t6-/m1/s1
InChIKey
BGLCIGGDZYNYIQ-HYIMLASBSA-N
Compound name
2-amino-9-[(Z)-[(2S)-2-(hydroxymethyl)cyclopropylidene]methyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

16
Patents

233.09128 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.09856 160.6
[M+Na]+ 256.08050 174.3
[M-H]- 232.08400 162.0
[M+NH4]+ 251.12510 170.1
[M+K]+ 272.05444 165.4
[M+H-H2O]+ 216.08854 152.8
[M+HCOO]- 278.08948 180.0
[M+CH3COO]- 292.10513 171.4
[M+Na-2H]- 254.06595 164.4
[M]+ 233.09073 162.4
[M]- 233.09183 162.4
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.