552-62-5
Product Name:
7-METHYLXANTHINE
Formula:
C6H6N4O2
Synonyms:
2,6-Dihydroxy-7-methylpurine;Heteroxanthine
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CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Melting Point | > 300 °C |
| LogP | -0.89 |
| Collision Cross Section | 130.8 Ų [M+H]+ [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)] |
| Kovats Retention Index | 2089 |
COMPUTED DESCRIPTORS
| Molecular Weight | 166.14 g/mol |
|---|---|
| XLogP3 | -0.9 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Exact Mass | 166.04907545 g/mol |
| Monoisotopic Mass | 166.04907545 g/mol |
| Topological Polar Surface Area | 76 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 242 |
| 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
7-methylxanthine is an oxopurine that is xanthine in which the hydrogen attached to the nitrogen at position 7 is replaced by a methyl group. It is an intermediate metabolite in the synthesis of caffeine. It has a role as a plant metabolite, a human xenobiotic metabolite and a mouse metabolite. It is an oxopurine and a purine alkaloid. It is functionally related to a 7H-xanthine.