CID 135459777

[1-(hydroxymethyl)-2-(6-hydroxypurin-9-yl)ethoxy]methylphosphonic acid

Structural Information

Molecular Formula
C9H13N4O6P
SMILES
C1=NC2=C(C(=O)N1)N=CN2CC(CO)OCP(=O)(O)O
InChI
InChI=1S/C9H13N4O6P/c14-2-6(19-5-20(16,17)18)1-13-4-12-7-8(13)10-3-11-9(7)15/h3-4,6,14H,1-2,5H2,(H,10,11,15)(H2,16,17,18)
InChIKey
DSDOTDOXEPAOBX-UHFFFAOYSA-N
Compound name
[1-hydroxy-3-(6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

304.05728 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.06456 165.1
[M+Na]+ 327.04650 172.9
[M-H]- 303.05000 158.9
[M+NH4]+ 322.09110 174.8
[M+K]+ 343.02044 170.3
[M+H-H2O]+ 287.05454 155.2
[M+HCOO]- 349.05548 183.8
[M+CH3COO]- 363.07113 192.1
[M+Na-2H]- 325.03195 167.8
[M]+ 304.05673 167.6
[M]- 304.05783 167.6
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.