HuagongsheHuagongshe Chemistry Print Report · For research reference only
N(6)-(3-Isothiocyanatobenzyl)adenosine-5'-N-methyluronamide
N(6)-(3-ISOTHIOCYANATOBENZYL)ADENOSINE-5'-N-METHY... · N(6)-(3-isothiocyanatobenzyl)adenosine-5'-N-methyluronamide · β-D-Ribofuranuronamide, 1-deoxy-1-[6-[[(3-isothiocyanatophenyl)methyl]amino]-9H-purin-9-yl]-N-methyl-
Identifiers & Physical Properties
| CAS No. | 157848-36-7 |
|---|---|
| Molecular formula | C19H19N7O4S |
| Average molar mass | 441.5 g/mol |
| Monoisotopic mass | 441.12192329 g/mol |
| SMILES | CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(N=C=S)c4)ncnc32)[C@H](O)[C@@H]1O |
| InChIKey | LYCXMJPBDIEOMO-QCUYGVNKSA-N |
| PubChem CID | 190893 |
Chemical & Physical Properties
| XLogP | 1.7 |
|---|---|
| Topological polar surface area | 179 |
| Hydrogen bond donors | 4 |
| Hydrogen bond acceptors | 10 |
| Rotatable bonds | 6 |
| Heavy atoms | 31 |
| Formal charge | 0 |
| Complexity | 696 |
| Density | 1.639±0.14 g/cm3(Temp: 25 °CPress: 760 Torr)(predicted) |
| pKa (acidity coefficient) | 12.717±0.70(predicted) |