CID 483932

2'-deoxy-5-(1-hydroxy-ethyl)-4'-thiouridine

Structural Information

Molecular Formula
C11H16N2O5S
SMILES
CC(C1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](S2)CO)O)O
InChI
InChI=1S/C11H16N2O5S/c1-5(15)6-3-13(11(18)12-10(6)17)9-2-7(16)8(4-14)19-9/h3,5,7-9,14-16H,2,4H2,1H3,(H,12,17,18)/t5?,7-,8+,9+/m0/s1
InChIKey
FOZRUBDDQZJEKX-BLYALZSPSA-N
Compound name
5-(1-hydroxyethyl)-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

288.078 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.08528 161.9
[M+Na]+ 311.06722 169.9
[M-H]- 287.07072 161.5
[M+NH4]+ 306.11182 174.8
[M+K]+ 327.04116 165.0
[M+H-H2O]+ 271.07526 156.0
[M+HCOO]- 333.07620 171.6
[M+CH3COO]- 347.09185 189.5
[M+Na-2H]- 309.05267 158.2
[M]+ 288.07745 161.1
[M]- 288.07855 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.