5-iodo-2′-deoxyuridine

Compound Structure

CAS Number: 54-42-2

Molecular Mass: 354.1 g/mol

Formula: C9H11IN2O5

Smiles: O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I

Synonymes:

Bioactivity: -

Solubility in Different Solvents

Solvent Temperature [K] Crystal form Solubility [mg/mL] Reference
Water 302.2 - 2.54 [454]
Water 312.6 - 4.086 [454]
Water 317.8 - 5.05 [454]
Water 321.9 - 7.56 [454]
Water 323.0 - 5.23 [454]
Water 326.2 - 7.93 [454]
Water 332.0 - 9.84 [454]
Water 336.0 - 9.05 [454]
Water 343.1 - 14.6 [454]
Water 348.6 - 17.1 [454]
Water 349.8 - 19.54 [454]

Molecule 3D descriptors

Descriptor Value
PMI1 1026.4068
PMI2 2837.4264
PMI3 3723.2298
NPR1 0.2757
NPR2 0.7621
RadiusOfGyration 3.2731
InertialShapeFactor 0.0007
Eccentricity 0.9613
Asphericity 0.3939
SpherocityIndex 0.1710
PBF 0.5901