CID 479211

Thymidine, 3'-azido-3'-deoxy-5'-bis(4-iodophenyl)phosphate

Structural Information

Molecular Formula
C22H20I2N5O7P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OC3=CC=C(C=C3)I)OC4=CC=C(C=C4)I)N=[N+]=[N-]
InChI
InChI=1S/C22H20I2N5O7P/c1-13-11-29(22(31)26-21(13)30)20-10-18(27-28-25)19(34-20)12-33-37(32,35-16-6-2-14(23)3-7-16)36-17-8-4-15(24)5-9-17/h2-9,11,18-20H,10,12H2,1H3,(H,26,30,31)/t18-,19+,20+/m0/s1
InChIKey
BZBXUMRZUNBCOT-XUVXKRRUSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl bis(4-iodophenyl) phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

750.919 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.92628 246.9
[M+Na]+ 773.90822 236.5
[M-H]- 749.91172 244.0
[M+NH4]+ 768.95282 240.6
[M+K]+ 789.88216 241.7
[M+H-H2O]+ 733.91626 230.4
[M+HCOO]- 795.91720 260.0
[M+CH3COO]- 809.93285 254.1
[M+Na-2H]- 771.89367 231.9
[M]+ 750.91845 241.7
[M]- 750.91955 241.7
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.