CID 472244

116384-53-3

Structural Information

Molecular Formula
C12H20N5O4P
SMILES
CCOP(=O)(COCCN1C=NC2=C(N=CN=C21)N)OCC
InChI
InChI=1S/C12H20N5O4P/c1-3-20-22(18,21-4-2)9-19-6-5-17-8-16-10-11(13)14-7-15-12(10)17/h7-8H,3-6,9H2,1-2H3,(H2,13,14,15)
InChIKey
SACBMARVYGBCAK-UHFFFAOYSA-N
Compound name
9-[2-(diethoxyphosphorylmethoxy)ethyl]purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

94
Patents

329.1253 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.13258 175.6
[M+Na]+ 352.11452 183.5
[M-H]- 328.11802 173.6
[M+NH4]+ 347.15912 186.9
[M+K]+ 368.08846 181.7
[M+H-H2O]+ 312.12256 163.8
[M+HCOO]- 374.12350 200.2
[M+CH3COO]- 388.13915 210.0
[M+Na-2H]- 350.09997 178.9
[M]+ 329.12475 183.4
[M]- 329.12585 183.4
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

patents stripe