CID 483942

2'-deoxy-5-methylsulfanylmethyl-4'-thiouridine

Structural Information

Molecular Formula
C11H16N2O4S2
SMILES
CSCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](S2)CO)O
InChI
InChI=1S/C11H16N2O4S2/c1-18-5-6-3-13(11(17)12-10(6)16)9-2-7(15)8(4-14)19-9/h3,7-9,14-15H,2,4-5H2,1H3,(H,12,16,17)/t7-,8+,9+/m0/s1
InChIKey
FRHBXHHSICTJEB-DJLDLDEBSA-N
Compound name
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(methylsulfanylmethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

304.05515 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.06243 163.6
[M+Na]+ 327.04437 172.7
[M-H]- 303.04787 164.1
[M+NH4]+ 322.08897 177.0
[M+K]+ 343.01831 165.9
[M+H-H2O]+ 287.05241 158.1
[M+HCOO]- 349.05335 170.4
[M+CH3COO]- 363.06900 193.0
[M+Na-2H]- 325.02982 159.8
[M]+ 304.05460 164.7
[M]- 304.05570 164.7
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.