CID 5273972

2,4(1h,3h)-pyrimidinedione, 1-(2-deoxy-2-c-methylene-4-thio-.alpha.-d-erythro-pentofuranosyl)-5-(2-hydroxyethyl)-

Structural Information

Molecular Formula
C12H16N2O5S
SMILES
C=C1[C@@H]([C@H](S[C@@H]1N2C=C(C(=O)NC2=O)CCO)CO)O
InChI
InChI=1S/C12H16N2O5S/c1-6-9(17)8(5-16)20-11(6)14-4-7(2-3-15)10(18)13-12(14)19/h4,8-9,11,15-17H,1-3,5H2,(H,13,18,19)/t8-,9+,11+/m1/s1
InChIKey
NSCUNEAHEJNAIS-YWVKMMECSA-N
Compound name
5-(2-hydroxyethyl)-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylidenethiolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.078 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.08528 165.6
[M+Na]+ 323.06722 174.6
[M-H]- 299.07072 165.3
[M+NH4]+ 318.11182 178.2
[M+K]+ 339.04116 168.3
[M+H-H2O]+ 283.07526 159.6
[M+HCOO]- 345.07620 176.1
[M+CH3COO]- 359.09185 192.2
[M+Na-2H]- 321.05267 161.8
[M]+ 300.07745 165.3
[M]- 300.07855 165.3
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.