CID 5276954

4-amino-1-[(1s,3r,4r,5s)-5-ethynyl-4-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-one

Structural Information

Molecular Formula
C12H13N3O5
SMILES
C#C[C@]12[C@H]([C@@H](O[C@]1(CO2)CO)N3C=CC(=NC3=O)N)O
InChI
InChI=1S/C12H13N3O5/c1-2-12-8(17)9(20-11(12,5-16)6-19-12)15-4-3-7(13)14-10(15)18/h1,3-4,8-9,16-17H,5-6H2,(H2,13,14,18)/t8-,9+,11-,12-/m0/s1
InChIKey
ICUAJRFNRJHYAE-QCMRWSPLSA-N
Compound name
4-amino-1-[(1S,3R,4R,5S)-5-ethynyl-4-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

279.0855 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.09278 152.5
[M+Na]+ 302.07472 162.4
[M-H]- 278.07822 154.0
[M+NH4]+ 297.11932 160.3
[M+K]+ 318.04866 162.7
[M+H-H2O]+ 262.08276 136.3
[M+HCOO]- 324.08370 162.3
[M+CH3COO]- 338.09935 203.7
[M+Na-2H]- 300.06017 156.9
[M]+ 279.08495 155.9
[M]- 279.08605 155.9
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.