CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid; [Merck Index] White odorless powder; [Alfa Aesar MSDS] |
|---|---|
| Melting Point | > 300 °C |
| Solubility | 69 mg/L (at 16 °C) |
| LogP | -0.73 |
| Dissociation Constants | 7.53 |
| Collision Cross Section | 130.3 Ų [M+H]+ [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)] |
| Chemical Classes | Nitrogen Compounds -> Purines |
COMPUTED DESCRIPTORS
| Molecular Weight | 152.11 g/mol |
|---|---|
| XLogP3 | -0.7 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Exact Mass | 152.03342538 g/mol |
| Monoisotopic Mass | 152.03342538 g/mol |
| Topological Polar Surface Area | 86.9 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 217 |
| 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
9H-xanthine is an oxopurine in which the purine ring is substituted by oxo groups at positions 2 and 6 and N-9 is protonated. It has a role as a Saccharomyces cerevisiae metabolite. It is a tautomer of a 7H-xanthine.