CID 511270

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

Structural Information

Molecular Formula
C13H21N5O4S
SMILES
C1[C@H](O[C@H](S1)COC(=O)NCCCCN)N2C=CC(=NC2=O)N
InChI
InChI=1S/C13H21N5O4S/c14-4-1-2-5-16-13(20)21-7-11-22-10(8-23-11)18-6-3-9(15)17-12(18)19/h3,6,10-11H,1-2,4-5,7-8,14H2,(H,16,20)(H2,15,17,19)/t10-,11+/m0/s1
InChIKey
ACTLZZFXDVWKTJ-WDEREUQCSA-N
Compound name
[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl N-(4-aminobutyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.13144 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.13872 176.7
[M+Na]+ 366.12066 181.8
[M-H]- 342.12416 180.4
[M+NH4]+ 361.16526 187.0
[M+K]+ 382.09460 179.1
[M+H-H2O]+ 326.12870 167.7
[M+HCOO]- 388.12964 192.8
[M+CH3COO]- 402.14529 213.2
[M+Na-2H]- 364.10611 176.0
[M]+ 343.13089 177.7
[M]- 343.13199 177.7
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.