CID 3005961

1-(beta-d-arabinofuranosyl)-5-(1-hydroxyethyl)-2-thiouracil

Structural Information

Molecular Formula
C11H16N2O6S
SMILES
C1=C(C(=O)NC(=S)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)CCO
InChI
InChI=1S/C11H16N2O6S/c14-2-1-5-3-13(11(20)12-9(5)18)10-8(17)7(16)6(4-15)19-10/h3,6-8,10,14-17H,1-2,4H2,(H,12,18,20)/t6-,7-,8+,10-/m1/s1
InChIKey
WMURGCUCZAYGTJ-BDNRQGISSA-N
Compound name
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-hydroxyethyl)-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

304.0729 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.08018 165.6
[M+Na]+ 327.06212 174.2
[M-H]- 303.06562 164.8
[M+NH4]+ 322.10672 176.1
[M+K]+ 343.03606 169.3
[M+H-H2O]+ 287.07016 159.8
[M+HCOO]- 349.07110 174.2
[M+CH3COO]- 363.08675 190.6
[M+Na-2H]- 325.04757 162.7
[M]+ 304.07235 165.9
[M]- 304.07345 165.9
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.