CID 3005959

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

Structural Information

Molecular Formula
C11H16N2O6S
SMILES
CC(C1=CN(C(=S)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C11H16N2O6S/c1-4(15)5-2-13(11(20)12-9(5)18)10-8(17)7(16)6(3-14)19-10/h2,4,6-8,10,14-17H,3H2,1H3,(H,12,18,20)/t4?,6-,7-,8+,10-/m1/s1
InChIKey
INECUAHFINYWGY-CQKQUIOESA-N
Compound name
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-hydroxyethyl)-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

304.0729 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.08018 165.7
[M+Na]+ 327.06212 173.9
[M-H]- 303.06562 165.0
[M+NH4]+ 322.10672 176.1
[M+K]+ 343.03606 169.7
[M+H-H2O]+ 287.07016 160.1
[M+HCOO]- 349.07110 173.3
[M+CH3COO]- 363.08675 191.6
[M+Na-2H]- 325.04757 161.8
[M]+ 304.07235 165.5
[M]- 304.07345 165.5
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

No patent data available for this compound.