CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Color/Form | Yellow crystalline powder |
| Odor | Nearly odorless |
| Melting Point | 313 dec °C |
| Solubility | 22.5 [ug/mL] (The mean of the results at pH 7.4) |
| LogP | 0.01 |
| Stability/Shelf Life | Stable under recommended storage conditions. /6-Mercaptopurine monohydrate/ |
| Dissociation Constants | Yellow prisms from water. Becomes anhydrous at 140 °C, decomposes at 313-314 °C. UV max (0.1N NaOH): 230,310 nm (epsilon 1400, 19600); (0.1N HCl): 222, 237 nm (epsilon 9240, 21300); (methanol): 216, 239 nm (epsilon 8940, 19300). pKa1 7.77, pKa2 11.7. Insoluble in water, acetone, ether. Soluble in hot ethanol, in alkaline solutions with slow decomposition. /6-Mercaptopurine monohydrate/ |
| Collision Cross Section | 125.5 Ų [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards] |
| Other Experimental Properties | Stability: Sensitive to oxidation and light |
COMPUTED DESCRIPTORS
| Molecular Weight | 152.18 g/mol |
|---|---|
| XLogP3 | 0 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Exact Mass | 152.01566732 g/mol |
| Monoisotopic Mass | 152.01566732 g/mol |
| Topological Polar Surface Area | 85.2 Ų |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Complexity | 190 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Purine-6-thiol is a thiol that is the tautomer of mercaptopurine. It has a role as an antineoplastic agent and an antimetabolite. It is a tautomer of a mercaptopurine. It derives from a hydride of a 7H-purine.