CID 135446924

Schembl9417146

Structural Information

Molecular Formula
C9H12N5O6P
SMILES
C1C(OCP(=O)(O1)O)CON2C=NC3=C2N=C(NC3=O)N
InChI
InChI=1S/C9H12N5O6P/c10-9-12-7-6(8(15)13-9)11-3-14(7)19-1-5-2-20-21(16,17)4-18-5/h3,5H,1-2,4H2,(H,16,17)(H3,10,12,13,15)
InChIKey
WRLWXLZLSDWDLE-UHFFFAOYSA-N
Compound name
2-amino-9-[(2-hydroxy-2-oxo-1,4,2lambda5-dioxaphosphinan-5-yl)methoxy]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

317.05252 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.05980 165.8
[M+Na]+ 340.04174 175.0
[M-H]- 316.04524 166.3
[M+NH4]+ 335.08634 175.0
[M+K]+ 356.01568 174.4
[M+H-H2O]+ 300.04978 154.5
[M+HCOO]- 362.05072 185.6
[M+CH3COO]- 376.06637 200.4
[M+Na-2H]- 338.02719 168.6
[M]+ 317.05197 167.1
[M]- 317.05307 167.1
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

patents stripe