CID 488239

Chembl3142954

Structural Information

Molecular Formula
C12H15IN4O5
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C(CI)NC#N)CO)O
InChI
InChI=1S/C12H15IN4O5/c13-2-7(15-5-14)6-3-17(12(21)16-11(6)20)10-1-8(19)9(4-18)22-10/h3,7-10,15,18-19H,1-2,4H2,(H,16,20,21)/t7?,8-,9+,10+/m0/s1
InChIKey
UEMRHQFODPJFFE-HCZOVWHVSA-N
Compound name
[1-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-iodoethyl]cyanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

422.00873 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.01601 180.5
[M+Na]+ 444.99795 182.2
[M-H]- 421.00145 174.5
[M+NH4]+ 440.04255 185.0
[M+K]+ 460.97189 184.4
[M+H-H2O]+ 405.00599 163.0
[M+HCOO]- 467.00693 188.7
[M+CH3COO]- 481.02258 217.3
[M+Na-2H]- 442.98340 169.0
[M]+ 422.00818 171.7
[M]- 422.00928 171.7
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.