for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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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 | CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC4=CC=CC=C4)O |
|---|---|
| IUPAC Name | S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-phenylethanethioate |
| InChIKey | ZIGIFDRJFZYEEQ-UHFFFAOYSA-N |
| INCHI | 1S/C29H42N7O17P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-57-20(38)12-17-6-4-3-5-7-17)14-50-56(47,48)53-55(45,46)49-13-18-23(52-54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44) |
| Molecular Weight | 885.700 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acyl thioesters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Acyl CoAs |
| Alternative Parents | Coenzyme A and derivatives Purine ribonucleoside diphosphates Ribonucleoside 3'-phosphates Pentose phosphates Beta amino acids and derivatives Glycosylamines 6-aminopurines Monosaccharide phosphates Organic pyrophosphates Aminopyrimidines and derivatives Monoalkyl phosphates Benzene and substituted derivatives Imidolactams N-acyl amines N-substituted imidazoles Tetrahydrofurans Heteroaromatic compounds Secondary alcohols Secondary carboxylic acid amides Carbothioic S-esters Thioesters Oxacyclic compounds Sulfenyl compounds Azacyclic compounds Primary amines Hydrocarbon derivatives Carbonyl compounds Organic oxides Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Coenzyme a or derivatives - Purine ribonucleoside 3',5'-bisphosphate - Purine ribonucleoside bisphosphate - Purine ribonucleoside diphosphate - Ribonucleoside 3'-phosphate - Pentose phosphate - Pentose-5-phosphate - Beta amino acid or derivatives - Glycosyl compound - N-glycosyl compound - 6-aminopurine - Monosaccharide phosphate - Organic pyrophosphate - Pentose monosaccharide - Imidazopyrimidine - Purine - Monoalkyl phosphate - Aminopyrimidine - Alkyl phosphate - Imidolactam - Monosaccharide - N-acyl-amine - N-substituted imidazole - Organic phosphoric acid derivative - Pyrimidine - Benzenoid - Fatty amide - Phosphoric acid ester - Monocyclic benzene moiety - Tetrahydrofuran - Imidazole - Azole - Heteroaromatic compound - Carbothioic s-ester - Secondary alcohol - Thiocarboxylic acid ester - Carboxamide group - Amino acid or derivatives - Secondary carboxylic acid amide - Sulfenyl compound - Thiocarboxylic acid or derivatives - Organoheterocyclic compound - Azacycle - Oxacycle - Carboxylic acid derivative - Organic oxygen compound - Organosulfur compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organopnictogen compound - Organic oxide - Organonitrogen compound - Amine - Alcohol - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain. |
| External Descriptors | Not available |
| Molecular Weight | 885.700 g/mol |
|---|---|
| XLogP3 | -4.000 |
| Hydrogen Bond Donor Count | 9 |
| Hydrogen Bond Acceptor Count | 22 |
| Rotatable Bond Count | 22 |
| Exact Mass | 885.157 Da |
| Monoisotopic Mass | 885.157 Da |
| Topological Polar Surface Area | 389.000 Ų |
| Heavy Atom Count | 57 |
| Formal Charge | 0 |
| Complexity | 1530.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 5 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![S-{1-[5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} phenylethanethioate , CAS No.387](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)