CID 482499

Chembl68794

Structural Information

Molecular Formula
C9H11IN2O5S
SMILES
C1=C(C(=O)NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](S2)CO)O)O)I
InChI
InChI=1S/C9H11IN2O5S/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6+,8-/m1/s1
InChIKey
RCNVWVGXQUQABH-MNCSTQPFSA-N
Compound name
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-iodopyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

385.94333 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.95061 167.2
[M+Na]+ 408.93255 169.7
[M-H]- 384.93605 160.6
[M+NH4]+ 403.97715 176.1
[M+K]+ 424.90649 170.4
[M+H-H2O]+ 368.94059 157.9
[M+HCOO]- 430.94153 173.8
[M+CH3COO]- 444.95718 195.0
[M+Na-2H]- 406.91800 153.0
[M]+ 385.94278 164.1
[M]- 385.94388 164.1
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

patents stripe