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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.