CID 485394

Chembl9776

Structural Information

Molecular Formula
C17H21N6O5P
SMILES
COC(=O)CNP(=O)(COCCN1C=NC2=C(N=CN=C21)N)OC3=CC=CC=C3
InChI
InChI=1S/C17H21N6O5P/c1-26-14(24)9-22-29(25,28-13-5-3-2-4-6-13)12-27-8-7-23-11-21-15-16(18)19-10-20-17(15)23/h2-6,10-11H,7-9,12H2,1H3,(H,22,25)(H2,18,19,20)
InChIKey
LHWZDISJGKEYJN-UHFFFAOYSA-N
Compound name
methyl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

420.1311 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.13838 192.8
[M+Na]+ 443.12032 198.1
[M-H]- 419.12382 194.1
[M+NH4]+ 438.16492 199.1
[M+K]+ 459.09426 195.8
[M+H-H2O]+ 403.12836 179.3
[M+HCOO]- 465.12930 217.3
[M+CH3COO]- 479.14495 227.6
[M+Na-2H]- 441.10577 196.4
[M]+ 420.13055 198.5
[M]- 420.13165 198.5
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.