BFT
Summary
| Name: | S-BENZOYLTHIAMINE O-MONOPHOSPHATE |
| Synonyms: | BENFOTIAMINE |
| Formula: | C19 H25 N4 O6 P S |
| Formal charge: | 0 |
| Formula weight: | 468.464 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-{[(4-amino-2-methylpyrimidin-5-yl)methyl](formyl)amino}-1,2,4-trideoxy-3-S-(phenylcarbonyl)-5-O-phosphono-3-thio-D-erythro-pentitol |
| OpenEye OEToolkits | 1.5.0 | S-[4-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-methanoyl-amino]-1-phosphonooxy-pentan-3-yl] benzenecarbothioate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OCCC(SC(=O)c1ccccc1)C(N(C=O)Cc2cnc(nc2N)C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H]([C@@H](CCO[P](O)(O)=O)SC(=O)c1ccccc1)N(Cc2cnc(C)nc2N)C=O |
| SMILES | CACTVS | 3.341 | C[CH]([CH](CCO[P](O)(O)=O)SC(=O)c1ccccc1)N(Cc2cnc(C)nc2N)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1ncc(c(n1)N)CN(C=O)C(C)C(CCOP(=O)(O)O)SC(=O)c2ccccc2 |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1ncc(c(n1)N)CN(C=O)C(C)C(CCOP(=O)(O)O)SC(=O)c2ccccc2 |
| InChI | InChI | 1.03 | InChI=1S/C19H25N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12-13,17H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)/t13-,17+/m0/s1 |
| InChIKey | InChI | 1.03 | ZVFWYYRSRJTRQB-SUMWQHHRSA-N |
