CID 455041

Apricitabine

Structural Information

Molecular Formula
C8H11N3O3S
SMILES
C1[C@@H](S[C@@H](O1)CO)N2C=CC(=NC2=O)N
InChI
InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-14-7(3-12)15-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7-/m1/s1
InChIKey
RYMCFYKJDVMSIR-RNFRBKRXSA-N
Compound name
4-amino-1-[(2R,4R)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

40
References

5013
Patents

229.05211 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.05939 147.7
[M+Na]+ 252.04133 157.9
[M+NH4]+ 247.08593 154.4
[M+K]+ 268.01527 154.1
[M-H]- 228.04483 150.4
[M+Na-2H]- 250.02678 151.4
[M]+ 229.05156 150.1
[M]- 229.05266 150.1
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