CID 60172

Adefovir

Structural Information

Molecular Formula
C8H12N5O4P
SMILES
C1=NC(=C2C(=N1)N(C=N2)CCOCP(=O)(O)O)N
InChI
InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)
InChIKey
SUPKOOSCJHTBAH-UHFFFAOYSA-N
Compound name
2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

1165
References

21867
Patents

273.06268 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.06996 158.8
[M+Na]+ 296.05190 167.6
[M-H]- 272.05540 154.9
[M+NH4]+ 291.09650 171.0
[M+K]+ 312.02584 165.1
[M+H-H2O]+ 256.05994 148.4
[M+HCOO]- 318.06088 181.8
[M+CH3COO]- 332.07653 193.6
[M+Na-2H]- 294.03735 163.2
[M]+ 273.06213 161.5
[M]- 273.06323 161.5
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.