CID 5271681

3-[2-amino-6-(cyclopropylamino)purin-9-yl]propoxymethylphosphonic acid

Structural Information

Molecular Formula
C12H19N6O4P
SMILES
C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)CCCOCP(=O)(O)O
InChI
InChI=1S/C12H19N6O4P/c13-12-16-10(15-8-2-3-8)9-11(17-12)18(6-14-9)4-1-5-22-7-23(19,20)21/h6,8H,1-5,7H2,(H2,19,20,21)(H3,13,15,16,17)
InChIKey
JTNLHFHNHNCWEO-UHFFFAOYSA-N
Compound name
3-[2-amino-6-(cyclopropylamino)purin-9-yl]propoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

342.12054 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.12782 183.2
[M+Na]+ 365.10976 192.0
[M-H]- 341.11326 182.8
[M+NH4]+ 360.15436 187.9
[M+K]+ 381.08370 185.6
[M+H-H2O]+ 325.11780 172.8
[M+HCOO]- 387.11874 205.9
[M+CH3COO]- 401.13439 212.7
[M+Na-2H]- 363.09521 185.4
[M]+ 342.11999 187.8
[M]- 342.12109 187.8
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.