CID 488946

5,6-dimethyl-1-(4-thio-.alpha.,l-lyxofuranosyl)uracil

Structural Information

Molecular Formula
C11H16N2O5S
SMILES
CC1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@@H](S2)CO)O)O)C
InChI
InChI=1S/C11H16N2O5S/c1-4-5(2)13(11(18)12-9(4)17)10-8(16)7(15)6(3-14)19-10/h6-8,10,14-16H,3H2,1-2H3,(H,12,17,18)/t6-,7+,8+,10+/m0/s1
InChIKey
FRABTQXUZYWMQE-OKJYPTKPSA-N
Compound name
1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-5,6-dimethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

288.078 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.08528 162.0
[M+Na]+ 311.06722 172.1
[M-H]- 287.07072 162.3
[M+NH4]+ 306.11182 175.5
[M+K]+ 327.04116 166.6
[M+H-H2O]+ 271.07526 156.5
[M+HCOO]- 333.07620 172.7
[M+CH3COO]- 347.09185 191.3
[M+Na-2H]- 309.05267 158.0
[M]+ 288.07745 162.6
[M]- 288.07855 162.6
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.