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]+ 331.107076 172.1
[M+Na]+ 353.089018 177.9
[M-H]- 329.092524 175.2
[M+NH4]+ 348.133623 182.7
[M+K]+ 369.062958 175.5
[M+H-H2O]+ 313.097060 163.8
[M+HCOO]- 375.098001 186.9
[M+CH3COO]- 389.113651 205.4
[M+Na-2H]- 351.074466 171.8
[M]+ 330.09925142 174.1
[M]- 330.10034858 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.