CID 135434159

91516-85-7

Structural Information

Molecular Formula
C9H12N5O6P
SMILES
C1C(COP(=O)(O1)O)OCN2C=NC3=C2N=C(NC3=O)N
InChI
InChI=1S/C9H12N5O6P/c10-9-12-7-6(8(15)13-9)11-3-14(7)4-18-5-1-19-21(16,17)20-2-5/h3,5H,1-2,4H2,(H,16,17)(H3,10,12,13,15)
InChIKey
MWPCMYIIXPYDAK-UHFFFAOYSA-N
Compound name
2-amino-9-[(2-hydroxy-2-oxo-1,3,2lambda5-dioxaphosphinan-5-yl)oxymethyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

17
References

147
Patents

317.05252 Da
Monoisotopic Mass

-2.6
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

literature stripe

Patent stripe

patents stripe