Determine the necessary mass, volume, or concentration for preparing a solution.
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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10mM in DMSO for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -80°C Ships Dry ice packs + Cold packs Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
MAO inhibitor
| ALogP | 2.155 |
|---|---|
| HBD Count | 1 |
| Rotatable Bond | 4 |
| Canonical Smiles | CN1C2=C(N=C1NCCC3=CC=CC=C3)N(C(=O)N(C2=O)C)C |
|---|---|
| IUPAC Name | 1,3,7-trimethyl-8-(2-phenylethylamino)purine-2,6-dione |
| InChIKey | PDMRCZKKXHBCCP-UHFFFAOYSA-N |
| INCHI | 1S/C16H19N5O2/c1-19-12-13(20(2)16(23)21(3)14(12)22)18-15(19)17-10-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,17,18) |
| Isomeric SMILES | CN1C2=C(N=C1NCCC3=CC=CC=C3)N(C(=O)N(C2=O)C)C |
| PubChem CID | 343657 |
| Molecular Weight | 313.35 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Imidazopyrimidines |
| Subclass | Purines and purine derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Xanthines |
| Alternative Parents | 6-oxopurines Alkaloids and derivatives Pyrimidones N-substituted imidazoles Benzene and substituted derivatives Aminoimidazoles Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives Amines |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Pyrimidone - Aminoimidazole - Monocyclic benzene moiety - N-substituted imidazole - Pyrimidine - Benzenoid - Imidazole - Azole - Vinylogous amide - Heteroaromatic compound - Urea - Lactam - Azacycle - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. |
| External Descriptors | Not available |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| DMSO(mM) Max Solubility | 10 |
|---|---|
| Molecular Weight | 313.350 g/mol |
| XLogP3 | 1.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Exact Mass | 313.154 Da |
| Monoisotopic Mass | 313.154 Da |
| Topological Polar Surface Area | 70.500 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 465.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |