4-[(4-Amino-2-methyl-5-pyrimidinylmethyl)(formyl)amino]-3-(2-hydroxyethyl)-2-thiapent-3-enylbenzoat
benzoyloxymethylthiamine · BT-851 · Einecs 242-371-3 · 4-[(4-Amino-2-methyl-5-pyrimidinylmethyl)(formyl)amino]-3-(2-hydroxyethyl)-2-thiapent-3-enylbenzoat · 4-[(4-amino-2-methyl-5-pyrimidinylmethyl)(formyl)amino]-3-(2-hydroxyethyl)-2-thiapent-3-enyl benzoate · 4-((4-Amino-2-methyl-5-pyrimidinylmethyl)(formyl)amino)-3-(2-hydroxyethyl)-2-thiapent-3-enyl benzoate · N-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-N-[2-[[[(benzoyl)oxy]methyl]thio]-4-hydroxy-1-methyl-1-butenyl]formamide · Formamide, N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-[2-[[(benzoyloxy)methyl]thio]-4-hydroxy-1-methyl-1-buten-1-yl]-
![Molekülstruktur von 4-[(4-Amino-2-methyl-5-pyrimidinylmethyl)(formyl)amino]-3-(2-hydroxyethyl)-2-thiapent-3-enylbenzoat](/img/chemical/86754.png)
Identifikatoren & physikalische Daten
| CAS No. | 18481-26-0 |
|---|---|
| Summenformel | C20H24N4O4S |
| Durchschnittliche Molmasse | 416,5 g/mol |
| Monoisotopische Masse | 416,15182643 g/mol |
| SMILES | CC(=C(CCO)SCOC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N |
| InChIKey | KZZQSQPXTWSHLI-UHFFFAOYSA-N |
| PubChem CID | 86754 |
| EC No. | 242-371-3 |
| DTXSID | DTXSID70939898 |
| Lokaler Name | 4-[(4-Amino-2-methyl-5-pyrimidinylmethyl)(formyl)amino]-3-(2-hydroxyethyl)-2-thiapent-3-enylbenzoat |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 144 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 8 |
| Frei drehbare Bindungen | 10 |
| Schwere Atome | 29 |
| Formalladung | 0 |
| Komplexität | 569 |
| InChI | InChI=1S/C20H24N4O4S/c1-14(24(12-26)11-17-10-22-15(2)23-19(17)21)18(8-9-25)29-13-28-20(27)16-6-4-3-5-7-16/h3-7,10,12,25H,8-9,11,13H2,1-2H3,(H2,21,22,23) |
| InChIKey | KZZQSQPXTWSHLI-UHFFFAOYSA-N |
| SMILES | C(N(CC1=CN=C(C)N=C1N)C(C)=C(SCOC(=O)C1=CC=CC=C1)CCO)=O |
Anwendungen & Verwendung
Verwenden
4-[(4-amino-2-methyl-5-pyrimidinylmethyl)(formyl)amino]-3-(2-hydroxyethyl)-2-thiapent-3-enyl benzoate has antiviral activity, it is widely used in pharmaceutical research and development.