Fursutiamine
ttfd · FURSULTIAMINE HYDROCHLORIDE · Fursutiamine · thiaminetetrahydrofurfuryldisulfide · judolor · linamin · Retar B1 · adventan
식별자 및 물리적 특성
| CAS No. | 804-30-8 |
|---|---|
| 분자식 | C17H26N4O3S2 |
| 평균 분자량 | 398.5 g/mol |
| 단동위원소 질량 | 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 |
화학 및 물리적 성질
| XLogP | 0.6 |
|---|---|
| 극성 표면적 | 152 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 8 |
| 회전 가능 결합 수 | 9 |
| 무거운 원자 수 | 26 |
| 형식 전하 | 0 |
| 복잡도 | 481 |
| 녹는점 | 130-136°C (decompos.) |
| 끓는 점 | 652.3±55.0 °C(Predicted) |
| 밀도 | 1.29 |
| 굴절률 | 1.6270 (estimate) |
| 저장 조건 | Keep in dark place,Inert atmosphere,Store in freezer, under -20°C |
| 용해도 | 에탄올, DMSO 및 디메틸 포름아미드(DMF)와 같은 유기 용매에 용해됩니다. |
| 물리적 상태 | 고체 |
| pKa(산도 계수) | 14.42±0.10(Predicted) |
| 색상 | 흰색에서 황백색까지 |
| 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 |
화학적 성질
white or slightly yellow crystalline powder. melting point 130-136 °C (decomposition). soluble in methanol, ethanol, chloroform, slightly soluble in acetone, insoluble in benzene, ether, slightly garlic odor.
안전 및 규제
| 독성 | LD50 in rats (mg/kg): 2200 orally540 i.p. (Yurugi, Fushimi) |
|---|
용도
개요
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.
용도
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.
제조 및 합성 방법
제조 방법
Furanthiamine is obtained by condensing thiamine hydrochloride with sodium tetrahydrofuranmethyl thiosulfate after ring opening.