CID 9604654

Pradefovir

Structural Information

Molecular Formula
C17H19ClN5O4P
SMILES
C1CO[P@@](=O)(O[C@@H]1C2=CC(=CC=C2)Cl)COCCN3C=NC4=C(N=CN=C43)N
InChI
InChI=1S/C17H19ClN5O4P/c18-13-3-1-2-12(8-13)14-4-6-26-28(24,27-14)11-25-7-5-23-10-22-15-16(19)20-9-21-17(15)23/h1-3,8-10,14H,4-7,11H2,(H2,19,20,21)/t14-,28+/m0/s1
InChIKey
GWNHAOBXDGOXRR-HJFSHJIFSA-N
Compound name
9-[2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-amine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

13
References

1452
Patents

423.0863 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.09358 193.8
[M+Na]+ 446.07552 208.0
[M+NH4]+ 441.12012 200.2
[M+K]+ 462.04946 202.2
[M-H]- 422.07902 199.5
[M+Na-2H]- 444.06097 200.4
[M]+ 423.08575 197.7
[M]- 423.08685 197.7
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