CID 515213

Chembl1791157

Structural Information

Molecular Formula
C13H14N2O5S
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C3=CSC=C3)CO)O
InChI
InChI=1S/C13H14N2O5S/c16-5-10-9(17)3-11(20-10)15-4-8(7-1-2-21-6-7)12(18)14-13(15)19/h1-2,4,6,9-11,16-17H,3,5H2,(H,14,18,19)/t9-,10+,11+/m0/s1
InChIKey
PUZHIJNFHYHTSN-HBNTYKKESA-N
Compound name
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-thiophen-3-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

310.06235 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.06963 166.6
[M+Na]+ 333.05157 176.4
[M-H]- 309.05507 172.4
[M+NH4]+ 328.09617 179.9
[M+K]+ 349.02551 172.3
[M+H-H2O]+ 293.05961 160.9
[M+HCOO]- 355.06055 180.2
[M+CH3COO]- 369.07620 177.8
[M+Na-2H]- 331.03702 163.8
[M]+ 310.06180 168.2
[M]- 310.06290 168.2
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.