Chemistry:Acefurtiamine

Acefurtiamine
Clinical data
ATC code	none;
Identifiers
	IUPAC name (3E)-4-{[(4-Amino-2-methylpyrimidin-5-yl)methyl](formyl)amino}-3-[(furan-2-ylcarbonyl)sulfanyl]pent-3-en-1-yl (acetyloxy)acetate;
CAS Number	10072-48-7 ;
PubChem CID	3037171;
ChemSpider	2300987 ;
UNII	6APJ3D1308;
ChEMBL	ChEMBL2104090 ;
Chemical and physical data
Formula	C21H24N4O7S
Molar mass	476.50 g·mol−1
3D model (JSmol)	Interactive image;
	SMILES O=C(OCC(=O)OCCC(\SC(=O)c1occc1)=C(/N(C=O)Cc2cnc(nc2N)C)C)C;
	InChI InChI=1S/C21H24N4O7S/c1-13(25(12-26)10-16-9-23-14(2)24-20(16)22)18(33-21(29)17-5-4-7-30-17)6-8-31-19(28)11-32-15(3)27/h4-5,7,9,12H,6,8,10-11H2,1-3H3,(H2,22,23,24)/b18-13+ ; Key:MYBUGVXNAHWTOL-QGOAFFKASA-N ;
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Short description: Chemical compound

Acefurtiamine (INN) is a vitamin B₁ analog in a manner similar to the GABAergic activity of the thiamine derivative clomethiazole.^[1] It functions as an analgesic agent at sufficient doses.

References

Clinical data

ATC code	none
Identifiers
IUPAC name (3E)-4-{[(4-Amino-2-methylpyrimidin-5-yl)methyl](formyl)amino}-3-[(furan-2-ylcarbonyl)sulfanyl]pent-3-en-1-yl (acetyloxy)acetate
CAS Number	10072-48-7^N
PubChem CID	3037171
ChemSpider	2300987^Y
UNII	6APJ3D1308
ChEMBL	ChEMBL2104090^N
Chemical and physical data
Formula	C₂₁H₂₄N₄O₇S
Molar mass	476.50 g·mol⁻¹
3D model (JSmol)	Interactive image
SMILES O=C(OCC(=O)OCCC(\SC(=O)c1occc1)=C(/N(C=O)Cc2cnc(nc2N)C)C)C
InChI InChI=1S/C21H24N4O7S/c1-13(25(12-26)10-16-9-23-14(2)24-20(16)22)18(33-21(29)17-5-4-7-30-17)6-8-31-19(28)11-32-15(3)27/h4-5,7,9,12H,6,8,10-11H2,1-3H3,(H2,22,23,24)/b18-13+^Y Key:MYBUGVXNAHWTOL-QGOAFFKASA-N^Y
^NY (what is this?) (verify)