CID 512301

Chembl109878

Structural Information

Molecular Formula
C9H16N7O4P
SMILES
C1=NC2=C(N=C(N=C2N1CC(CN)OCP(=O)(O)O)N)N
InChI
InChI=1S/C9H16N7O4P/c10-1-5(20-4-21(17,18)19)2-16-3-13-6-7(11)14-9(12)15-8(6)16/h3,5H,1-2,4,10H2,(H2,17,18,19)(H4,11,12,14,15)
InChIKey
FENFAHGXUBBCQN-UHFFFAOYSA-N
Compound name
[1-amino-3-(2,6-diaminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

317.10013 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.10741 167.9
[M+Na]+ 340.08935 174.9
[M-H]- 316.09285 163.7
[M+NH4]+ 335.13395 177.3
[M+K]+ 356.06329 172.7
[M+H-H2O]+ 300.09739 157.3
[M+HCOO]- 362.09833 190.4
[M+CH3COO]- 376.11398 209.0
[M+Na-2H]- 338.07480 169.9
[M]+ 317.09958 167.4
[M]- 317.10068 167.4
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

No patent data available for this compound.