CID 135418369

Chembl1928783

Structural Information

Molecular Formula

C₉H₁₄N₅O₅P

SMILES

C1=NC2=C(N1COCCCP(=O)(O)O)N=C(NC2=O)N

InChI

InChI=1S/C9H14N5O5P/c10-9-12-7-6(8(15)13-9)11-4-14(7)5-19-2-1-3-20(16,17)18/h4H,1-3,5H2,(H2,16,17,18)(H3,10,12,13,15)

InChIKey

SNHIAORLIXQQQB-UHFFFAOYSA-N

Compound name

3-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propylphosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 48
Patents: 303.07324 Da
Monoisotopic Mass: -2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	304.08052	166.1
[M+Na]+	326.06246	174.8
[M-H]-	302.06596	161.1
[M+NH4]+	321.10706	176.4
[M+K]+	342.03640	171.4
[M+H-H2O]+	286.07050	155.9
[M+HCOO]-	348.07144	187.5
[M+CH3COO]-	362.08709	197.3
[M+Na-2H]-	324.04791	169.1
[M]+	303.07269	168.3
[M]-	303.07379	168.3

Literature stripe

literature stripe

Patent stripe

patents stripe