| 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 | 2017-03-02 22:05:25 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=1S/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?/m0/s1 |
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| InChI Key | GRTRLPZIJODDLV-BQGLTYQTSA-N |
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| Chemical Taxonomy |
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| Description | This compound belongs to the class of chemical entities known as purine nucleosides. These are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. |
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| Kingdom | Chemical entities |
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| Super Class | Organic compounds |
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| Class | Nucleosides, nucleotides, and analogues |
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| Sub Class | Purine nucleosides |
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| Direct Parent | Purine nucleosides |
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| Alternative Parents | |
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| Substituents | - Purine nucleoside
- Glycosyl compound
- N-glycosyl compound
- 6-thiopurine
- Imidazopyrimidine
- Purine
- Hydroxypyrimidine
- N-substituted imidazole
- Pyrimidine
- Heteroaromatic compound
- Tetrahydrofuran
- Azole
- Imidazole
- Organophosphonic acid
- Organophosphonic acid derivative
- Secondary alcohol
- 1,2-diol
- Organoheterocyclic compound
- Arylthiol
- Oxacycle
- Azacycle
- Alcohol
- Organonitrogen compound
- Organooxygen compound
- Organophosphorus compound
- Organopnictogen compound
- Organosulfur compound
- Organic oxygen compound
- Organic nitrogen compound
- Organic oxide
- Hydrocarbon derivative
- 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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