CID 6483431

Islatravir

Structural Information

Molecular Formula
C12H12FN5O3
SMILES
C#C[C@]1([C@H](C[C@@H](O1)N2C=NC3=C(N=C(N=C32)F)N)O)CO
InChI
InChI=1S/C12H12FN5O3/c1-2-12(4-19)6(20)3-7(21-12)18-5-15-8-9(14)16-11(13)17-10(8)18/h1,5-7,19-20H,3-4H2,(H2,14,16,17)/t6-,7+,12+/m0/s1
InChIKey
IKKXOSBHLYMWAE-QRPMWFLTSA-N
Compound name
(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

93
References

1503
Patents

293.0924 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.09968 157.6
[M+Na]+ 316.08162 170.1
[M-H]- 292.08512 154.9
[M+NH4]+ 311.12622 169.1
[M+K]+ 332.05556 164.2
[M+H-H2O]+ 276.08966 142.2
[M+HCOO]- 338.09060 167.6
[M+CH3COO]- 352.10625 166.3
[M+Na-2H]- 314.06707 158.3
[M]+ 293.09185 151.4
[M]- 293.09295 151.4
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