CID 65050

5-iodo-2'-deoxycytidine

Structural Information

Molecular Formula
C9H12IN3O4
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)I)CO)O
InChI
InChI=1S/C9H12IN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m0/s1
InChIKey
WEVJJMPVVFNAHZ-RRKCRQDMSA-N
Compound name
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

53
References

5586
Patents

352.98724 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.99452 164.4
[M+Na]+ 375.97646 166.3
[M-H]- 351.97996 160.1
[M+NH4]+ 371.02106 173.4
[M+K]+ 391.95040 169.7
[M+H-H2O]+ 335.98450 153.5
[M+HCOO]- 397.98544 177.8
[M+CH3COO]- 412.00109 197.4
[M+Na-2H]- 373.96191 153.7
[M]+ 352.98669 160.3
[M]- 352.98779 160.3
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