CID 135401008

Chembl283966

Structural Information

Molecular Formula
C10H14N5O5P
SMILES
C1=NC2=C(N1C/C=C\COCP(=O)(O)O)N=C(NC2=O)N
InChI
InChI=1S/C10H14N5O5P/c11-10-13-8-7(9(16)14-10)12-5-15(8)3-1-2-4-20-6-21(17,18)19/h1-2,5H,3-4,6H2,(H2,17,18,19)(H3,11,13,14,16)/b2-1-
InChIKey
DAIATFFQVZAHSR-UPHRSURJSA-N
Compound name
[(Z)-4-(2-amino-6-oxo-1H-purin-9-yl)but-2-enoxy]methylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

315.07324 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.08052 170.0
[M+Na]+ 338.06246 178.6
[M-H]- 314.06596 164.8
[M+NH4]+ 333.10706 179.8
[M+K]+ 354.03640 174.4
[M+H-H2O]+ 298.07050 159.7
[M+HCOO]- 360.07144 191.2
[M+CH3COO]- 374.08709 198.8
[M+Na-2H]- 336.04791 172.4
[M]+ 315.07269 171.7
[M]- 315.07379 171.7
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.