Acefurtiamine

CAT: 0931-T202672-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0931-T202672-01Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

10072-48-7

Bioactivity

Acefurtiamine is an analog of vitamin B1 with analgesic properties.

Smiles

O=CN(C(=C(SC(=O)C=1OC=CC1)CCOC(=O)COC(=O)C)C)CC2=CN=C(N=C2N)C

Molecular Formula

C21H24N4O7S

Molecular Weight

476.5

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Acetic acid, 2-(acetyloxy)-, 4-(((4-amino-2-methyl-5-pyrimidinyl)methyl)formylamino)-3-((2-furanylcarbonyl)thio)-3-penten-1-yl ester

CAS Number	10072-48-7
PubChem CID	170369
IUPAC Name	[4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-(furan-2-carbonylsulfanyl)pent-3-enyl] 2-acetyloxyacetate
Molecular Formula	C21H24N4O7S
Molecular Weight	476.5
XLogP	1.5
Topological Polar Surface Area	180
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	13
Heavy Atom Count	33
Formal Charge	0
Complexity	748

SMILES

CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOC(=O)COC(=O)C)SC(=O)C2=CC=CO2)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)

InChIKey

MYBUGVXNAHWTOL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 10072-48-7

CID: 170369

Formula: C21H24N4O7S

MW: 476.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	476.5
XLogP3	1.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	13
Exact Mass	476.13657029
Monoisotopic Mass	476.13657029
Topological Polar Surface Area	180 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	748
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
GTR19241862-01	Acefurtiamine

Acefurtiamine

Chemical Information

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