CID 511274

[(2r,5s)-5-(4-amino-2-oxo-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl n-butylcarbamate

Structural Information

Molecular Formula
C13H20N4O4S
SMILES
CCCCNC(=O)OC[C@@H]1O[C@@H](CS1)N2C=CC(=NC2=O)N
InChI
InChI=1S/C13H20N4O4S/c1-2-3-5-15-13(19)20-7-11-21-10(8-22-11)17-6-4-9(14)16-12(17)18/h4,6,10-11H,2-3,5,7-8H2,1H3,(H,15,19)(H2,14,16,18)/t10-,11+/m0/s1
InChIKey
OWDZMPMGOBHFLH-WDEREUQCSA-N
Compound name
[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl N-butylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.1205 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.12778 174.5
[M+Na]+ 351.10972 180.6
[M-H]- 327.11322 178.8
[M+NH4]+ 346.15432 186.0
[M+K]+ 367.08366 178.2
[M+H-H2O]+ 311.11776 165.9
[M+HCOO]- 373.11870 190.2
[M+CH3COO]- 387.13435 208.3
[M+Na-2H]- 349.09517 173.7
[M]+ 328.11995 177.2
[M]- 328.12105 177.2
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.