CID 482495

Chembl67575

Structural Information

Molecular Formula
C11H16N2O5S
SMILES
CCC1=CN(C(=O)NC1=O)[C@@H]2[C@H]([C@@H]([C@H](S2)CO)O)O
InChI
InChI=1S/C11H16N2O5S/c1-2-5-3-13(11(18)12-9(5)17)10-8(16)7(15)6(4-14)19-10/h3,6-8,10,14-16H,2,4H2,1H3,(H,12,17,18)/t6-,7-,8+,10+/m1/s1
InChIKey
GLNMEPIIMNFBGH-ODXREFDESA-N
Compound name
1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

288.078 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.08528 162.0
[M+Na]+ 311.06722 171.2
[M-H]- 287.07072 161.9
[M+NH4]+ 306.11182 175.3
[M+K]+ 327.04116 165.7
[M+H-H2O]+ 271.07526 156.2
[M+HCOO]- 333.07620 172.7
[M+CH3COO]- 347.09185 189.9
[M+Na-2H]- 309.05267 158.7
[M]+ 288.07745 162.2
[M]- 288.07855 162.2
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

No patent data available for this compound.