CID 15954249

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

Structural Information

Molecular Formula
C12H19N5O4S
SMILES
C1[C@H](O[C@@H](S1)COC(=O)NCCCN)N2C=CC(=NC2=O)N
InChI
InChI=1S/C12H19N5O4S/c13-3-1-4-15-12(19)20-6-10-21-9(7-22-10)17-5-2-8(14)16-11(17)18/h2,5,9-10H,1,3-4,6-7,13H2,(H,15,19)(H2,14,16,18)/t9-,10-/m0/s1
InChIKey
OEWSGRDVFKOIAE-UWVGGRQHSA-N
Compound name
[(2S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl N-(3-aminopropyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.11578 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.12306 172.6
[M+Na]+ 352.10500 178.1
[M-H]- 328.10850 176.5
[M+NH4]+ 347.14960 183.4
[M+K]+ 368.07894 175.6
[M+H-H2O]+ 312.11304 163.7
[M+HCOO]- 374.11398 189.0
[M+CH3COO]- 388.12963 210.3
[M+Na-2H]- 350.09045 172.3
[M]+ 329.11523 173.3
[M]- 329.11633 173.3
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.