CID 3009332

Chembl23868

Structural Information

Molecular Formula
C10H12N5O4P
SMILES
C1=NC(=C2C(=N1)N(C=N2)CC#CCOCP(=O)(O)O)N
InChI
InChI=1S/C10H12N5O4P/c11-9-8-10(13-5-12-9)15(6-14-8)3-1-2-4-19-7-20(16,17)18/h5-6H,3-4,7H2,(H2,11,12,13)(H2,16,17,18)
InChIKey
HJMSPAXRVOTSIQ-UHFFFAOYSA-N
Compound name
4-(6-aminopurin-9-yl)but-2-ynoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.06268 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.06996 161.0
[M+Na]+ 320.05190 170.0
[M-H]- 296.05540 154.3
[M+NH4]+ 315.09650 170.0
[M+K]+ 336.02584 166.4
[M+H-H2O]+ 280.05994 143.8
[M+HCOO]- 342.06088 176.9
[M+CH3COO]- 356.07653 203.1
[M+Na-2H]- 318.03735 163.1
[M]+ 297.06213 157.1
[M]- 297.06323 157.1
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.