CID 73672420

Hepenofovir fumarate

Structural Information

Molecular Formula
C18H21ClN5O4P
SMILES
C[C@H](CN1C=NC2=C(N=CN=C21)N)OC[P@@]3(=O)OCC[C@H](O3)C4=CC(=CC=C4)Cl
InChI
InChI=1S/C18H21ClN5O4P/c1-12(8-24-10-23-16-17(20)21-9-22-18(16)24)26-11-29(25)27-6-5-15(28-29)13-3-2-4-14(19)7-13/h2-4,7,9-10,12,15H,5-6,8,11H2,1H3,(H2,20,21,22)/t12-,15+,29-/m1/s1
InChIKey
GVLPONXNPMEDCT-QPHFUODRSA-N
Compound name
9-[(2R)-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]methoxy]propyl]purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

437.10196 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.10924 197.5
[M+Na]+ 460.09118 211.2
[M+NH4]+ 455.13578 203.6
[M+K]+ 476.06512 206.0
[M-H]- 436.09468 203.0
[M+Na-2H]- 458.07663 203.6
[M]+ 437.10141 201.2
[M]- 437.10251 201.2
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

patents stripe