CID 483923

2'-deoxy-5-isobutyl-4'-thiouridine

Structural Information

Molecular Formula
C13H20N2O4S
SMILES
CCC(C)C1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](S2)CO)O
InChI
InChI=1S/C13H20N2O4S/c1-3-7(2)8-5-15(13(19)14-12(8)18)11-4-9(17)10(6-16)20-11/h5,7,9-11,16-17H,3-4,6H2,1-2H3,(H,14,18,19)/t7?,9-,10+,11+/m0/s1
InChIKey
XHYDFBYSTTYMHM-LTYKLIDASA-N
Compound name
5-butan-2-yl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.11438 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.12166 167.3
[M+Na]+ 323.10360 175.3
[M-H]- 299.10710 168.1
[M+NH4]+ 318.14820 180.6
[M+K]+ 339.07754 170.2
[M+H-H2O]+ 283.11164 161.0
[M+HCOO]- 345.11258 177.8
[M+CH3COO]- 359.12823 195.3
[M+Na-2H]- 321.08905 162.9
[M]+ 300.11383 167.6
[M]- 300.11493 167.6
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.