CID 470871

4-amino-1-[(2s,5r)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-5-nitro-pyrimidin-2-one

Structural Information

Molecular Formula
C8H10N4O5S
SMILES
C1[C@@H](O[C@@H](S1)CO)N2C=C(C(=NC2=O)N)[N+](=O)[O-]
InChI
InChI=1S/C8H10N4O5S/c9-7-4(12(15)16)1-11(8(14)10-7)5-3-18-6(2-13)17-5/h1,5-6,13H,2-3H2,(H2,9,10,14)/t5-,6+/m1/s1
InChIKey
WKDPEDIORQYIGV-RITPCOANSA-N
Compound name
4-amino-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-5-nitropyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.0372 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.04448 153.7
[M+Na]+ 297.02642 161.0
[M-H]- 273.02992 157.6
[M+NH4]+ 292.07102 166.1
[M+K]+ 313.00036 154.4
[M+H-H2O]+ 257.03446 150.8
[M+HCOO]- 319.03540 170.0
[M+CH3COO]- 333.05105 187.2
[M+Na-2H]- 295.01187 157.4
[M]+ 274.03665 151.8
[M]- 274.03775 151.8
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.