CID 15954250

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.0998 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.10708 172.4
[M+Na]+ 353.08902 178.6
[M-H]- 329.09252 176.3
[M+NH4]+ 348.13362 183.4
[M+K]+ 369.06296 176.7
[M+H-H2O]+ 313.09706 163.9
[M+HCOO]- 375.09800 188.0
[M+CH3COO]- 389.11365 207.1
[M+Na-2H]- 351.07447 171.5
[M]+ 330.09925 175.2
[M]- 330.10035 175.2
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.