CID 512636

1',5'-anhydro-2',3'-dideoxy-2'-[5-(2-thienyl)uracil-1-yl]-d-arabino-hexitol

Structural Information

Molecular Formula
C14H16N2O5S
SMILES
C1[C@@H](CO[C@@H]([C@H]1O)CO)N2C=C(C(=O)NC2=O)C3=CC=CS3
InChI
InChI=1S/C14H16N2O5S/c17-6-11-10(18)4-8(7-21-11)16-5-9(12-2-1-3-22-12)13(19)15-14(16)20/h1-3,5,8,10-11,17-18H,4,6-7H2,(H,15,19,20)/t8-,10-,11+/m0/s1
InChIKey
DSEVFBQWNHIYIC-INTQDDNPSA-N
Compound name
1-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-5-thiophen-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

324.078 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.08528 170.9
[M+Na]+ 347.06722 179.2
[M-H]- 323.07072 175.6
[M+NH4]+ 342.11182 181.4
[M+K]+ 363.04116 174.5
[M+H-H2O]+ 307.07526 163.7
[M+HCOO]- 369.07620 181.7
[M+CH3COO]- 383.09185 180.7
[M+Na-2H]- 345.05267 169.2
[M]+ 324.07745 170.3
[M]- 324.07855 170.3
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.