| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-07 14:57:20 UTC |
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| Updated at | 2022-09-07 14:57:21 UTC |
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| NP-MRD ID | NP0251689 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | s-inosyl-l-homocysteine |
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| Description | S-inosyl-L-homocysteine 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. s-inosyl-l-homocysteine is found in Apis cerana. S-inosyl-L-homocysteine is a very strong basic compound (based on its pKa). |
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| Structure | [H][C@](N)(CCSC[C@@]1([H])O[C@@]([H])(N2C=NC3=C2N=CN=C3O)[C@]([H])(O)[C@]1([H])O)C(O)=O InChI=1S/C14H19N5O6S/c15-6(14(23)24)1-2-26-3-7-9(20)10(21)13(25-7)19-5-18-8-11(19)16-4-17-12(8)22/h4-7,9-10,13,20-21H,1-3,15H2,(H,23,24)(H,16,17,22)/t6-,7+,9+,10+,13+/m0/s1 |
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| Synonyms | | Value | Source |
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| S-Inosinylhomocysteine | ChEMBL |
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| Chemical Formula | C14H19N5O6S |
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| Average Mass | 385.3960 Da |
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| Monoisotopic Mass | 385.10560 Da |
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| IUPAC Name | (2S)-2-amino-4-({[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-9H-purin-9-yl)oxolan-2-yl]methyl}sulfanyl)butanoic acid |
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| Traditional Name | S-inosyl-L-homocysteine |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@](N)(CCSC[C@@]1([H])O[C@@]([H])(N2C=NC3=C2N=CN=C3O)[C@]([H])(O)[C@]1([H])O)C(O)=O |
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| InChI Identifier | InChI=1S/C14H19N5O6S/c15-6(14(23)24)1-2-26-3-7-9(20)10(21)13(25-7)19-5-18-8-11(19)16-4-17-12(8)22/h4-7,9-10,13,20-21H,1-3,15H2,(H,23,24)(H,16,17,22)/t6-,7+,9+,10+,13+/m0/s1 |
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| InChI Key | VNPWVMVYUSNFAW-WFMPWKQPSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| Not Available | | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | |
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| Chemical Taxonomy |
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| Description | 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. |
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| Kingdom | Organic compounds |
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| Super Class | Nucleosides, nucleotides, and analogues |
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| Class | 5'-deoxyribonucleosides |
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| Sub Class | 5'-deoxy-5'-thionucleosides |
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| Direct Parent | 5'-deoxy-5'-thionucleosides |
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| Alternative Parents | |
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| Substituents | - 5'-deoxy-5'-thionucleoside
- Glycosyl compound
- N-glycosyl compound
- 6-oxopurine
- Alpha-amino acid
- Alpha-amino acid or derivatives
- L-alpha-amino acid
- Hypoxanthine
- Purine
- Imidazopyrimidine
- Pyrimidone
- Thia fatty acid
- Hydroxy fatty acid
- Pyrimidine
- N-substituted imidazole
- Monosaccharide
- Fatty acyl
- Heteroaromatic compound
- Imidazole
- Azole
- Tetrahydrofuran
- Vinylogous amide
- Secondary alcohol
- Amino acid or derivatives
- Amino acid
- 1,2-diol
- Oxacycle
- Carboxylic acid derivative
- Carboxylic acid
- Azacycle
- Organoheterocyclic compound
- Dialkylthioether
- Sulfenyl compound
- Thioether
- Monocarboxylic acid or derivatives
- Organic oxide
- Organopnictogen compound
- Alcohol
- Organic oxygen compound
- Carbonyl group
- Amine
- Hydrocarbon derivative
- Primary amine
- Primary aliphatic amine
- Organic nitrogen compound
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | |
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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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