CID 483935

2'-deoxy-5-hydroxymethyl-4'-thiouridine

Structural Information

Molecular Formula
C11H14N2O5S
SMILES
CC(=O)C1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](S2)CO)O
InChI
InChI=1S/C11H14N2O5S/c1-5(15)6-3-13(11(18)12-10(6)17)9-2-7(16)8(4-14)19-9/h3,7-9,14,16H,2,4H2,1H3,(H,12,17,18)/t7-,8+,9+/m0/s1
InChIKey
AIQHJGDQZXHKRM-DJLDLDEBSA-N
Compound name
5-acetyl-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

286.06235 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.06963 160.8
[M+Na]+ 309.05157 169.6
[M-H]- 285.05507 161.9
[M+NH4]+ 304.09617 174.4
[M+K]+ 325.02551 164.9
[M+H-H2O]+ 269.05961 154.7
[M+HCOO]- 331.06055 172.2
[M+CH3COO]- 345.07620 190.9
[M+Na-2H]- 307.03702 157.5
[M]+ 286.06180 161.1
[M]- 286.06290 161.1
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

No patent data available for this compound.