CID 5272816

2-[6-(isobutylamino)purin-9-yl]ethoxymethylphosphonic acid

Structural Information

Molecular Formula
C12H20N5O4P
SMILES
CC(C)CNC1=C2C(=NC=N1)N(C=N2)CCOCP(=O)(O)O
InChI
InChI=1S/C12H20N5O4P/c1-9(2)5-13-11-10-12(15-6-14-11)17(7-16-10)3-4-21-8-22(18,19)20/h6-7,9H,3-5,8H2,1-2H3,(H,13,14,15)(H2,18,19,20)
InChIKey
XSZKSBSFNYRTID-UHFFFAOYSA-N
Compound name
2-[6-(2-methylpropylamino)purin-9-yl]ethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
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 176.7
[M+Na]+ 352.11452 183.3
[M-H]- 328.11802 172.7
[M+NH4]+ 347.15912 186.7
[M+K]+ 368.08846 180.9
[M+H-H2O]+ 312.12256 165.6
[M+HCOO]- 374.12350 198.0
[M+CH3COO]- 388.13915 206.8
[M+Na-2H]- 350.09997 179.1
[M]+ 329.12475 181.1
[M]- 329.12585 181.1
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.