CID 511271

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

Structural Information

Molecular Formula
C12H18N4O5S
SMILES
C1[C@H](O[C@H](S1)COC(=O)NCCCO)N2C=CC(=NC2=O)N
InChI
InChI=1S/C12H18N4O5S/c13-8-2-4-16(11(18)15-8)9-7-22-10(21-9)6-20-12(19)14-3-1-5-17/h2,4,9-10,17H,1,3,5-7H2,(H,14,19)(H2,13,15,18)/t9-,10+/m0/s1
InChIKey
LIPAXXGVFLNFSX-VHSXEESVSA-N
Compound name
[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl N-(3-hydroxypropyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.0998 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.10708 172.1
[M+Na]+ 353.08902 177.9
[M-H]- 329.09252 175.2
[M+NH4]+ 348.13362 182.7
[M+K]+ 369.06296 175.5
[M+H-H2O]+ 313.09706 163.8
[M+HCOO]- 375.09800 186.9
[M+CH3COO]- 389.11365 205.4
[M+Na-2H]- 351.07447 171.8
[M]+ 330.09925 174.1
[M]- 330.10035 174.1
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.