Basic information
- Standard SMILES
Cc1ccc(S(=O)(=O)OCC(CO)(CO)n2ccc3c(Cl)ncnc32)cc1- InChIKey
OMRSEMWUPYWASU-UHFFFAOYSA-N- Molecular formula
- C17H18ClN3O5S
- Average molar mass
- 411.9 g/mol
Names & identifiers
- Preferred name
- Toluene-4-sulfonic acid 2-(4-chloro-pyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-hydroxymethyl-propyl ester
- IUPAC
- [2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-(hydroxymethyl)propyl] 4-methylbenzenesulfonate
Names & synonyms
SCHEMBL12984964OMRSEMWUPYWASU-UHFFFAOYSA-NDB-1482491402446-48-32-(4-Chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-(hydroxymethyl)propyl 4-methylbenzenesulfonateToluene-4-sulfonic acid 2-(4-chloro-pyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-hydroxymethyl-propyl ester
Database identifiers
- PubChem CID
- 86672115
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 123 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 590
Related reactions
2 records
Compound notes
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