CID 488948

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

Structural Information

Molecular Formula
C10H13BrN2O5S
SMILES
CC1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@@H](S2)CO)O)O)Br
InChI
InChI=1S/C10H13BrN2O5S/c1-3-5(11)8(17)12-10(18)13(3)9-7(16)6(15)4(2-14)19-9/h4,6-7,9,14-16H,2H2,1H3,(H,12,17,18)/t4-,6+,7+,9+/m0/s1
InChIKey
JLWLSMKCOVAVHZ-PVGIZZKFSA-N
Compound name
5-bromo-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-6-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

351.97287 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.98015 158.5
[M+Na]+ 374.96209 171.6
[M-H]- 350.96559 161.6
[M+NH4]+ 370.00669 173.4
[M+K]+ 390.93603 157.9
[M+H-H2O]+ 334.97013 158.9
[M+HCOO]- 396.97107 167.9
[M+CH3COO]- 410.98672 197.8
[M+Na-2H]- 372.94754 157.4
[M]+ 351.97232 177.2
[M]- 351.97342 177.2
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.