CID 474357

[(2r,3s,5r)-3-acetoxy-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]tetrahydrofuran-2-yl]methyl acetate

Structural Information

Molecular Formula
C15H17N5O6
SMILES
CC(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=CC(=NC2=O)N3C=NC=N3)OC(=O)C
InChI
InChI=1S/C15H17N5O6/c1-9(21)24-6-12-11(25-10(2)22)5-14(26-12)19-4-3-13(18-15(19)23)20-8-16-7-17-20/h3-4,7-8,11-12,14H,5-6H2,1-2H3/t11-,12+,14+/m0/s1
InChIKey
HEEXNJLPNPMRMG-OUCADQQQSA-N
Compound name
[(2R,3S,5R)-3-acetyloxy-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

363.1179 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.12518 178.5
[M+Na]+ 386.10712 186.5
[M-H]- 362.11062 183.7
[M+NH4]+ 381.15172 185.9
[M+K]+ 402.08106 185.8
[M+H-H2O]+ 346.11516 168.4
[M+HCOO]- 408.11610 194.6
[M+CH3COO]- 422.13175 211.5
[M+Na-2H]- 384.09257 176.4
[M]+ 363.11735 183.6
[M]- 363.11845 183.6
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.