CID 3000230

Chembl3245293

Structural Information

Molecular Formula
C9H11IN6O3
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)I)CN=[N+]=[N-])O
InChI
InChI=1S/C9H11IN6O3/c10-4-3-16(9(18)14-8(4)11)7-1-5(17)6(19-7)2-13-15-12/h3,5-7,17H,1-2H2,(H2,11,14,18)/t5-,6+,7+/m0/s1
InChIKey
CNRJTAGUOWCCKJ-RRKCRQDMSA-N
Compound name
4-amino-1-[(2R,4S,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-iodopyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

377.99374 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.00102 174.4
[M+Na]+ 400.98296 174.9
[M-H]- 376.98646 173.9
[M+NH4]+ 396.02756 182.8
[M+K]+ 416.95690 174.0
[M+H-H2O]+ 360.99100 165.9
[M+HCOO]- 422.99194 195.0
[M+CH3COO]- 437.00759 206.5
[M+Na-2H]- 398.96841 168.7
[M]+ 377.99319 168.1
[M]- 377.99429 168.1
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