CID 135494305

Chembl441825

Structural Information

Molecular Formula
C9H12N5O6P
SMILES
C1[C@H](O[C@H](O1)P(=O)(O)O)CN2C=NC3=C2N=C(NC3=O)N
InChI
InChI=1S/C9H12N5O6P/c10-8-12-6-5(7(15)13-8)11-3-14(6)1-4-2-19-9(20-4)21(16,17)18/h3-4,9H,1-2H2,(H2,16,17,18)(H3,10,12,13,15)/t4-,9+/m1/s1
InChIKey
ZFJMCEGWBJYTOT-MOFOKWOHSA-N
Compound name
[(2S,4R)-4-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-1,3-dioxolan-2-yl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

14
Patents

317.05252 Da
Monoisotopic Mass

-3.2
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

literature stripe

Patent stripe

patents stripe