CID 472221

Chembl65677

Structural Information

Molecular Formula
C9H13N4O4PS
SMILES
CSC1=NC=NC2=C1N=CN2CCOCP(=O)(O)O
InChI
InChI=1S/C9H13N4O4PS/c1-19-9-7-8(10-4-11-9)13(5-12-7)2-3-17-6-18(14,15)16/h4-5H,2-3,6H2,1H3,(H2,14,15,16)
InChIKey
GUTNFXLRPFPLMN-UHFFFAOYSA-N
Compound name
2-(6-methylsulfanylpurin-9-yl)ethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

304.03952 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.04680 163.7
[M+Na]+ 327.02874 173.4
[M-H]- 303.03224 160.3
[M+NH4]+ 322.07334 176.1
[M+K]+ 343.00268 170.3
[M+H-H2O]+ 287.03678 154.2
[M+HCOO]- 349.03772 181.7
[M+CH3COO]- 363.05337 195.5
[M+Na-2H]- 325.01419 165.4
[M]+ 304.03897 170.6
[M]- 304.04007 170.6
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.