CID 3052895

Brn 1173561

Structural Information

Molecular Formula
C12H17N4O6P
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCOP3(=O)OCCCO3
InChI
InChI=1S/C12H17N4O6P/c1-14-10-9(11(17)15(2)12(14)18)16(8-13-10)4-7-22-23(19)20-5-3-6-21-23/h8H,3-7H2,1-2H3
InChIKey
LHFOOZVMOZRLDA-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[2-[(2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)oxy]ethyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.08856 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.09584 172.6
[M+Na]+ 367.07778 183.5
[M-H]- 343.08128 176.0
[M+NH4]+ 362.12238 183.0
[M+K]+ 383.05172 183.6
[M+H-H2O]+ 327.08582 160.9
[M+HCOO]- 389.08676 194.1
[M+CH3COO]- 403.10241 209.2
[M+Na-2H]- 365.06323 174.3
[M]+ 344.08801 179.8
[M]- 344.08911 179.8
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.