CID 488943

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

Structural Information

Molecular Formula
C9H12N2O5S
SMILES
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@@H](S2)CO)O)O
InChI
InChI=1S/C9H12N2O5S/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6+,7+,8+/m0/s1
InChIKey
MUSPKJVFRAYWAR-MLQRGLMKSA-N
Compound name
1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

260.0467 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.05398 153.5
[M+Na]+ 283.03592 162.8
[M-H]- 259.03942 153.4
[M+NH4]+ 278.08052 167.6
[M+K]+ 299.00986 157.7
[M+H-H2O]+ 243.04396 147.7
[M+HCOO]- 305.04490 165.0
[M+CH3COO]- 319.06055 182.6
[M+Na-2H]- 281.02137 151.8
[M]+ 260.04615 152.6
[M]- 260.04725 152.6
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.