Fursultiamin
ttfd · FURSULTIAMINE HYDROCHLORIDE · Fursutiamine · thiaminetetrahydrofurfuryldisulfide · judolor · linamin · Retar B1 · adventan
Identifikatoren & physikalische Daten
| CAS No. | 804-30-8 |
|---|---|
| Summenformel | C17H26N4O3S2 |
| Durchschnittliche Molmasse | 398,5 g/mol |
| Monoisotopische Masse | 398,14463305 g/mol |
| SMILES | CC(=C(CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N |
| InChIKey | JTLXCMOFVBXEKD-UHFFFAOYSA-N |
| PubChem CID | 3441 |
| ChEMBL | CHEMBL4796531 |
| DTXSID | DTXSID0023084 |
| Lokaler Name | Fursultiamin |
Chemische & physikalische Eigenschaften
| XLogP | 0,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 152 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 8 |
| Frei drehbare Bindungen | 9 |
| Schwere Atome | 26 |
| Formalladung | 0 |
| Komplexität | 481 |
| Schmelzpunkt | 130-136°C (decompos.) |
| Siedepunkt | 652.3±55.0 °C(Predicted) |
| Dichte | 1.29 |
| Brechungsindex | 1.6270 (estimate) |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Store in freezer, under -20°C |
| Löslichkeit | soluble in organic solvents such as ethanol, DMSO, and dimethyl formamide (DMF). |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 14.42±0.10(Predicted) |
| Farbe | White to Off-White |
| InChI | InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20) |
| InChIKey | JTLXCMOFVBXEKD-UHFFFAOYSA-N |
| SMILES | C(N(CC1=CN=C(C)N=C1N)C(C)=C(SSCC1CCCO1)CCO)=O |
| CAS Datenbank | 804-30-8(CAS DataBase Reference) |
Sicherheit & Vorschriften
| Toxizität | LD50 in rats (mg/kg): 2200 orally540 i.p. (Yurugi, Fushimi) |
|---|
Anwendungen & Verwendung
Beschreibung
Fursultiamine (syn. thiamine tetrahydrofurfuryl disulfide) is a vitamin B1 derivative which is rarely used, is only sparingly soluble in water and thus is usually employed only for solid drug forms. Lyophilisates are stabilized by sodium dextran sulfate.
Verwenden
Fursultiamine is an oral source of thiamine, used in comparative pharmacokinectic analysis of thiamine and it’s phosphorylated metabolites administered as multivitamin preparations, identification of drug candidate against prostate cancer from aspect of somatic cell reprogramming, therapeutic tool in number of human neurological diseases.
Herstellung & Synthese
synthetische
Furanthiamine is obtained by condensing thiamine hydrochloride with sodium tetrahydrofuranmethyl thiosulfate after ring opening.