CID 16728998

Chembl225819

Structural Information

Molecular Formula
C18H18F3N5O4
SMILES
C1=CC(=CC=C1CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)C(F)(F)F
InChI
InChI=1S/C18H18F3N5O4/c19-18(20,21)10-3-1-9(2-4-10)5-22-15-12-16(24-7-23-15)26(8-25-12)17-14(29)13(28)11(6-27)30-17/h1-4,7-8,11,13-14,17,27-29H,5-6H2,(H,22,23,24)/t11-,13-,14-,17-/m1/s1
InChIKey
SGEXQCXUFHPEJQ-LSCFUAHRSA-N
Compound name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[4-(trifluoromethyl)phenyl]methylamino]purin-9-yl]oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14
Patents

425.1311 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.13838 193.9
[M+Na]+ 448.12032 203.0
[M-H]- 424.12382 194.6
[M+NH4]+ 443.16492 199.7
[M+K]+ 464.09426 197.4
[M+H-H2O]+ 408.12836 182.8
[M+HCOO]- 470.12930 204.3
[M+CH3COO]- 484.14495 201.3
[M+Na-2H]- 446.10577 193.8
[M]+ 425.13055 192.1
[M]- 425.13165 192.1
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.