CID 135461800

Chembl62367

Structural Information

Molecular Formula

C₁₁H₁₈N₅O₅P

SMILES

CC(C)OP(=O)(COCCN1C=NC2=C1N=C(NC2=O)N)O

InChI

InChI=1S/C11H18N5O5P/c1-7(2)21-22(18,19)6-20-4-3-16-5-13-8-9(16)14-11(12)15-10(8)17/h5,7H,3-4,6H2,1-2H3,(H,18,19)(H3,12,14,15,17)

InChIKey

XTHDWDARUULOJT-UHFFFAOYSA-N

Compound name

2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-propan-2-yloxyphosphinic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 6
Patents: 331.10455 Da
Monoisotopic Mass: -1.7
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]+	332.11183	174.3
[M+Na]+	354.09377	182.3
[M-H]-	330.09727	170.5
[M+NH4]+	349.13837	184.2
[M+K]+	370.06771	179.9
[M+H-H2O]+	314.10181	163.8
[M+HCOO]-	376.10275	195.6
[M+CH3COO]-	390.11840	206.2
[M+Na-2H]-	352.07922	175.8
[M]+	331.10400	178.5
[M]-	331.10510	178.5

Literature stripe

literature stripe

Patent stripe

patents stripe