CID 135492455

Chembl27259

Structural Information

Molecular Formula
C9H12N5O6P
SMILES
C1=NC2=C(N1OC(CO)/C=C/P(=O)(O)O)N=C(NC2=O)N
InChI
InChI=1S/C9H12N5O6P/c10-9-12-7-6(8(16)13-9)11-4-14(7)20-5(3-15)1-2-21(17,18)19/h1-2,4-5,15H,3H2,(H2,17,18,19)(H3,10,12,13,16)/b2-1+
InChIKey
HCQFOWICUCFJOA-OWOJBTEDSA-N
Compound name
[(E)-3-[(2-amino-6-oxo-1H-purin-9-yl)oxy]-4-hydroxybut-1-enyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

317.05252 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.05980 167.8
[M+Na]+ 340.04174 175.7
[M-H]- 316.04524 161.7
[M+NH4]+ 335.08634 176.6
[M+K]+ 356.01568 172.4
[M+H-H2O]+ 300.04978 158.0
[M+HCOO]- 362.05072 187.0
[M+CH3COO]- 376.06637 197.1
[M+Na-2H]- 338.02719 169.6
[M]+ 317.05197 168.2
[M]- 317.05307 168.2
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.