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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | C1=NC2=C(N1COCCO)N=C(N=C2[O-])N.[Na+] |
|---|---|
| IUPAC Name | sodium;2-amino-9-(2-hydroxyethoxymethyl)purin-6-olate |
| InChIKey | RMLUKZWYIKEASN-UHFFFAOYSA-M |
| INCHI | 1S/C8H11N5O3.Na/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14;/h3,14H,1-2,4H2,(H3,9,11,12,15);/q;+1/p-1 |
| Isomeric SMILES | C1=NC2=C(N1COCCO)N=C(N=C2[O-])N.[Na+] |
| Molecular Weight | 248.19 |
| Reaxy-Rn | 6461221 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6461221&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Imidazopyrimidines |
| Subclass | Purines and purine derivatives |
| Intermediate Tree Nodes | Purinones |
| Direct Parent | Hypoxanthines |
| Alternative Parents | Aminopyrimidines and derivatives N-substituted imidazoles Heteroaromatic compounds Azacyclic compounds Primary amines Primary alcohols Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Hypoxanthine - Aminopyrimidine - N-substituted imidazole - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Azacycle - Organic alkali metal salt - Organic zwitterion - Amine - Primary amine - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organic salt - Organic sodium salt - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as hypoxanthines. These are compounds containing the purine derivative 1H-purin-6(9H)-one. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. |
| External Descriptors | Not available |
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| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
| Certificate of Analysis | Dec 23, 2024 | A335770 | |
| Certificate of Analysis | Dec 23, 2024 | A335770 | |
| Certificate of Analysis | Dec 23, 2024 | A335770 | |
| Certificate of Analysis | Dec 23, 2024 | A335770 | |
| Certificate of Analysis | Dec 23, 2024 | A335770 | |
| Certificate of Analysis | Dec 23, 2024 | A335770 | |
| Certificate of Analysis | Dec 23, 2024 | A335770 | |
| Certificate of Analysis | Dec 23, 2024 | A335770 |
| Solubility | Soluble in water (miscible), DMSO, dilute mineral acids, and dilute alkalies. |
|---|---|
| Refractive Index | n20D1.76 ± 0.05 (Predicted) |
| Boil Point(°C) | 613.1° C at 760 mmHg |
| Molecular Weight | 247.190 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 4 |
| Exact Mass | 247.068 Da |
| Monoisotopic Mass | 247.068 Da |
| Topological Polar Surface Area | 122.000 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 237.000 |
| 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 | 2 |