CID 135542184

2-amino-9-[2-(phosphonomethyl)(1,3-dioxolan-4-yl)]hydropurin-6-one

Structural Information

Molecular Formula
C9H12N5O6P
SMILES
C1[C@@H](O[C@@H](O1)CP(=O)(O)O)N2C=NC3=C2N=C(NC3=O)N
InChI
InChI=1S/C9H12N5O6P/c10-9-12-7-6(8(15)13-9)11-3-14(7)4-1-19-5(20-4)2-21(16,17)18/h3-5H,1-2H2,(H2,16,17,18)(H3,10,12,13,15)/t4-,5-/m1/s1
InChIKey
GEPPTSBDQWBHFI-RFZPGFLSSA-N
Compound name
[(2R,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-1,3-dioxolan-2-yl]methylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.05252 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.05980 167.9
[M+Na]+ 340.04174 176.2
[M-H]- 316.04524 167.8
[M+NH4]+ 335.08634 176.4
[M+K]+ 356.01568 175.6
[M+H-H2O]+ 300.04978 158.4
[M+HCOO]- 362.05072 186.7
[M+CH3COO]- 376.06637 198.8
[M+Na-2H]- 338.02719 168.7
[M]+ 317.05197 168.5
[M]- 317.05307 168.5
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.