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

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.