CID 483929

2'-deoxy-5-ethynyl-4'-thiouridine

Structural Information

Molecular Formula
C11H12N2O4S
SMILES
C#CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](S2)CO)O
InChI
InChI=1S/C11H12N2O4S/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h1,4,7-9,14-15H,3,5H2,(H,12,16,17)/t7-,8+,9+/m0/s1
InChIKey
PIJIKFZUICMOIF-DJLDLDEBSA-N
Compound name
5-ethynyl-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

12
Patents

268.0518 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.05908 161.4
[M+Na]+ 291.04102 172.8
[M-H]- 267.04452 161.0
[M+NH4]+ 286.08562 174.1
[M+K]+ 307.01496 166.8
[M+H-H2O]+ 251.04906 149.1
[M+HCOO]- 313.05000 168.5
[M+CH3COO]- 327.06565 194.3
[M+Na-2H]- 289.02647 158.1
[M]+ 268.05125 155.4
[M]- 268.05235 155.4
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

patents stripe