CID 168566

Thiarabine

Structural Information

Molecular Formula
C9H13N3O4S
SMILES
C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](S2)CO)O)O
InChI
InChI=1S/C9H13N3O4S/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1
InChIKey
GAKJJSAXUFZQTL-CCXZUQQUSA-N
Compound name
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

22
References

519
Patents

259.06268 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.069956 154.2
[M+Na]+ 282.051898 163.1
[M-H]- 258.055404 155.0
[M+NH4]+ 277.096503 168.6
[M+K]+ 298.025838 158.3
[M+H-H2O]+ 242.059940 147.9
[M+HCOO]- 304.060881 167.2
[M+CH3COO]- 318.076531 187.9
[M+Na-2H]- 280.037346 152.5
[M]+ 259.06213142 152.7
[M]- 259.06322858 152.7
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