CID 515216

Chembl1791154

Structural Information

Molecular Formula
C12H13N3O6
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C3=CC=NO3)CO)O
InChI
InChI=1S/C12H13N3O6/c16-5-9-7(17)3-10(20-9)15-4-6(8-1-2-13-21-8)11(18)14-12(15)19/h1-2,4,7,9-10,16-17H,3,5H2,(H,14,18,19)/t7-,9+,10+/m0/s1
InChIKey
KPQSIUAPOSYYJU-FXBDTBDDSA-N
Compound name
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,2-oxazol-5-yl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

295.08044 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.08772 161.4
[M+Na]+ 318.06966 170.8
[M-H]- 294.07316 166.3
[M+NH4]+ 313.11426 171.4
[M+K]+ 334.04360 168.8
[M+H-H2O]+ 278.07770 154.0
[M+HCOO]- 340.07864 177.4
[M+CH3COO]- 354.09429 192.3
[M+Na-2H]- 316.05511 161.6
[M]+ 295.07989 162.4
[M]- 295.08099 162.4
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