| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:52:48 UTC |
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| Update Date | 2016-11-09 01:15:56 UTC |
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| Accession Number | CHEM019171 |
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| Identification |
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| Common Name | Enocitabine |
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| Class | Small Molecule |
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| Description | Enocitabine (INN, marketed under the brand name Sunrabin) is a nucleoside analog used as chemotherapy.
Sunrabin contains the emulsifier HCO-60, which can cause allergic reactions. |
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| Contaminant Sources | - ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| Sunrabin | Kegg | | Behenoyl cytarabine | MeSH | | Behenoyl ara-C | MeSH | | N(4)-Behenoyl-1-beta-D-arabinofuranosylcytosine | MeSH | | N(4)-Behenoyl ara-C | MeSH | | BH-AC | MeSH | | N(4)-Behenoyl-1-beta-arabinofuranosylcytosine | MeSH | | Sunrabim | MeSH |
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| Chemical Formula | C31H55N3O6 |
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| Average Molecular Mass | 565.796 g/mol |
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| Monoisotopic Mass | 565.409 g/mol |
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| CAS Registry Number | 55726-47-1 |
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| IUPAC Name | N-{1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxy-1,4-dihydropyrimidin-4-ylidene}docosanamide |
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| Traditional Name | behenoyl cytarabine |
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| SMILES | [H][C@]1(CO)O[C@@]([H])(N2C=CC(=NC(=O)CCCCCCCCCCCCCCCCCCCCC)N=C2O)[C@@]([H])(O)[C@]1([H])O |
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| InChI Identifier | InChI=1S/C31H55N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(36)32-26-22-23-34(31(39)33-26)30-29(38)28(37)25(24-35)40-30/h22-23,25,28-30,35,37-38H,2-21,24H2,1H3,(H,32,33,36,39)/t25-,28-,29+,30-/m1/s1 |
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| InChI Key | SAMRUMKYXPVKPA-VFKOLLTISA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as pyrimidine nucleosides. Pyrimidine nucleosides are compounds comprising a pyrimidine base attached to a ribosyl or deoxyribosyl moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Nucleosides, nucleotides, and analogues |
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| Class | Pyrimidine nucleosides |
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| Sub Class | Not Available |
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| Direct Parent | Pyrimidine nucleosides |
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| Alternative Parents | |
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| Substituents | - Pyrimidine nucleoside
- Glycosyl compound
- N-glycosyl compound
- Pentose monosaccharide
- N-arylamide
- Pyrimidone
- Fatty amide
- Hydropyrimidine
- Monosaccharide
- Pyrimidine
- Imidolactam
- Fatty acyl
- Tetrahydrofuran
- Heteroaromatic compound
- Secondary carboxylic acid amide
- Carboxamide group
- Secondary alcohol
- Oxacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Azacycle
- Organic oxide
- Primary alcohol
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Alcohol
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0262910000-5b532787d3d994915f99 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0059-1392500000-98d900ecd815e3f7d06f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01yn-3892300000-cd779ddb81707ef05305 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03e9-0120590000-cd810339a92012436e5f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001l-0311920000-6ae26688bc3a6ff03fe9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01ox-9623300000-5169d2543000c925c69e | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Enocitabine |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 71734 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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