CID 16655024

4-thiouridine 5'-phosphate

Structural Information

Molecular Formula
C9H13N2O8PS
SMILES
C1=CN(C(=O)NC1=S)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
InChI
InChI=1S/C9H13N2O8PS/c12-6-4(3-18-20(15,16)17)19-8(7(6)13)11-2-1-5(21)10-9(11)14/h1-2,4,6-8,12-13H,3H2,(H,10,14,21)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1
InChIKey
CKTAUHRBDDXUDJ-XVFCMESISA-N
Compound name
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

116
Patents

340.01303 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.02031 167.5
[M+Na]+ 363.00225 174.5
[M-H]- 339.00575 165.4
[M+NH4]+ 358.04685 176.2
[M+K]+ 378.97619 172.0
[M+H-H2O]+ 323.01029 159.3
[M+HCOO]- 385.01123 181.1
[M+CH3COO]- 399.02688 194.8
[M+Na-2H]- 360.98770 165.2
[M]+ 340.01248 168.5
[M]- 340.01358 168.5
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

patents stripe