| Record Information |
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| Version | 3.6 |
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| Creation Date | 2013-07-04 18:59:43 UTC |
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| Update Date | 2016-02-11 08:13:00 UTC |
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| HMDB ID | HMDB60792 |
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| Secondary Accession Numbers | None |
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| Metabolite Identification |
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| Common Name | 6-Thioxanthylic acid |
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| Description | 6-Thioxanthylic acid is a metabolite of azathioprine. Azathioprine is a purine analogue immunosuppressive drug. It is used to prevent rejection following organ transplantation, and to treat a vast array of autoimmune diseases, including rheumatoid arthritis, pemphigus, inflammatory bowel disease, multiple sclerosis, autoimmune hepatitis, atopic dermatitis, myasthenia gravis, neuromyelitis optica or Devic's disease, restrictive lung disease, and others. (Wikipedia) |
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| Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C10H13N4O8PS |
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| Average Molecular Weight | 380.271 |
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| Monoisotopic Molecular Weight | 380.019170614 |
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| IUPAC Name | {[(2S,5R)-3,4-dihydroxy-5-(2-hydroxy-6-sulfanyl-9H-purin-9-yl)oxolan-2-yl](hydroxy)methyl}phosphonic acid |
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| Traditional Name | [(2S,5R)-3,4-dihydroxy-5-(2-hydroxy-6-sulfanylpurin-9-yl)oxolan-2-yl](hydroxy)methylphosphonic acid |
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| CAS Registry Number | Not Available |
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| SMILES | OC([C@H]1O[C@H](C(O)C1O)N1C=NC2=C1N=C(O)N=C2S)P(O)(O)=O |
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| InChI Identifier | InChI=1/C10H13N4O8PS/c15-3-4(16)8(22-5(3)9(17)23(19,20)21)14-1-11-2-6(14)12-10(18)13-7(2)24/h1,3-5,8-9,15-17H,(H2,19,20,21)(H2,12,13,18,24)/t3?,4?,5-,8+,9?/s2 |
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| InChI Key | InChIKey=GRTRLPZIJODDLV-MLERWHMINA-N |
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| Chemical Taxonomy |
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| Description | This compound belongs to the class of organic compounds known as glycosylamines. These are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether). |
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| Kingdom | Organic compounds |
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| Super Class | Organooxygen compounds |
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| Class | Carbohydrates and carbohydrate conjugates |
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| Sub Class | Glycosyl compounds |
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| Direct Parent | Glycosylamines |
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| Alternative Parents | |
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| Substituents | - N-glycosyl compound
- 6-thiopurine
- Purine
- Imidazopyrimidine
- Hydroxypyrimidine
- Pyrimidine
- N-substituted imidazole
- Heteroaromatic compound
- Oxolane
- Organophosphonic acid derivative
- Organophosphonic acid
- Imidazole
- Azole
- Secondary alcohol
- 1,2-diol
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Arylthiol
- Hydrocarbon derivative
- Organosulfur compound
- Organophosphorus compound
- Organonitrogen compound
- Alcohol
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Status | Expected but not Quantified |
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| Origin | |
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| Biofunction | |
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| Application | Not Available |
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| Cellular locations | |
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| Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | Not Available |
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