CID 514809

1-(3-fluoro-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-(trimethyl-l4-sulfanylethynyl)-1h-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C14H19FN2O5S
SMILES
CS(C)(C)C#CC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)F
InChI
InChI=1S/C14H19FN2O5S/c1-23(2,3)5-4-8-6-17(14(21)16-12(8)20)13-10(15)11(19)9(7-18)22-13/h6,9-11,13,18-19H,7H2,1-3H3,(H,16,20,21)/t9-,10+,11-,13-/m1/s1
InChIKey
QWBSNUBFTGFUNX-LSCVPOLPSA-N
Compound name
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(trimethyl-lambda4-sulfanyl)ethynyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.09988 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.10716 178.3
[M+Na]+ 369.08910 189.0
[M-H]- 345.09260 177.2
[M+NH4]+ 364.13370 187.3
[M+K]+ 385.06304 184.7
[M+H-H2O]+ 329.09714 165.4
[M+HCOO]- 391.09808 181.7
[M+CH3COO]- 405.11373 207.5
[M+Na-2H]- 367.07455 174.5
[M]+ 346.09933 173.6
[M]- 346.10043 173.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.