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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.
| Canonical Smiles | C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O |
|---|---|
| IUPAC Name | 2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate |
| InChIKey | MEFKEPWMEQBLKI-YDBXVIPQSA-N |
| INCHI | 1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7?,8-,10-,11-,14-,27?/m1/s1 |
| Isomeric SMILES | C[S+](CCC(C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O |
| WGK Germany | 3 |
| Alternate CAS | 52248-03-0 |
| Molecular Weight | 398.44 |
| Reaxy-Rn | 26429563 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26429563&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Nucleosides, nucleotides, and analogues |
| Class | 5'-deoxyribonucleosides |
| Subclass | 5'-deoxy-5'-thionucleosides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 5'-deoxy-5'-thionucleosides |
| Alternative Parents | Methionine and derivatives Glycosylamines 6-aminopurines Pentoses Alpha amino acids Thia fatty acids Aminopyrimidines and derivatives Hydroxy fatty acids Imidolactams N-substituted imidazoles Tetrahydrofurans Heteroaromatic compounds 1,2-diols Secondary alcohols Amino acids Carboxylic acid salts Carboxylic acids Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic zwitterions Organopnictogen compounds Carbonyl compounds Organosulfur compounds Organic salts Organic oxides Monoalkylamines |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 5'-deoxy-5'-thionucleoside - Methionine or derivatives - N-glycosyl compound - Glycosyl compound - 6-aminopurine - Alpha-amino acid - Alpha-amino acid or derivatives - Pentose monosaccharide - Imidazopyrimidine - Purine - Hydroxy fatty acid - Aminopyrimidine - Thia fatty acid - N-substituted imidazole - Monosaccharide - Pyrimidine - Fatty acyl - Imidolactam - Heteroaromatic compound - Tetrahydrofuran - Azole - Imidazole - Secondary alcohol - 1,2-diol - Amino acid or derivatives - Carboxylic acid salt - Amino acid - Oxacycle - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Carboxylic acid - Monocarboxylic acid or derivatives - Organic zwitterion - Organic salt - Organic oxide - Organopnictogen compound - Alcohol - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organosulfur compound - Organooxygen compound - Primary aliphatic amine - Amine - Organonitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as 5'-deoxy-5'-thionucleosides. These are 5'-deoxyribonucleosides in which the ribose is thio-substituted at the 5'position by a S-alkyl group. |
| External Descriptors | Not available |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 D2123091 | Certificate of Analysis | Feb 11, 2025 | S107408 |
| Molecular Weight | 398.400 g/mol |
|---|---|
| XLogP3 | -2.800 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 6 |
| Exact Mass | 398.137 Da |
| Monoisotopic Mass | 398.137 Da |
| Topological Polar Surface Area | 186.000 Ų |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Complexity | 527.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 4 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
