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Bisbutytiamine

CAT: 0013-GTR19198069-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19198069-01Size:25 mg
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Description
Bisbutytiamine, a dimeric form of butytiamine, is a compound investigated for its potential anti-HIV activity. Research applications include in vitro studies to evaluate its mechanism of action and efficacy against HIV replication.
CAS Number
18481-23-7
Smiles
C (N (C (=C (SSC (=C (N (CC=1C (N) =NC (C) =NC1) C=O) C) CCOC (CCC) =O) CCOC (CCC) =O) C) C=O) C=2C (N) =NC (C) =NC2
Molecular Formula
C32H46N8O6S2
Molecular Weight
702.89
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Bisbutytiamine
CAS Number18481-23-7
PubChem CID76000144
IUPAC Name[4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-[[2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-butanoyloxypent-2-en-3-yl]disulfanyl]pent-3-enyl] butanoate
Molecular FormulaC32H46N8O6S2
Molecular Weight702.9
XLogP2.3
Topological Polar Surface Area247
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count21
Heavy Atom Count48
Formal Charge0
Complexity1030
SMILES
CCCC(=O)OCCC(=C(C)N(CC1=CN=C(N=C1N)C)C=O)SSC(=C(C)N(CC2=CN=C(N=C2N)C)C=O)CCOC(=O)CCC
InChI
InChI=1S/C32H46N8O6S2/c1-7-9-29(43)45-13-11-27(21(3)39(19-41)17-25-15-35-23(5)37-31(25)33)47-48-28(12-14-46-30(44)10-8-2)22(4)40(20-42)18-26-16-36-24(6)38-32(26)34/h15-16,19-20H,7-14,17-18H2,1-6H3,(H2,33,35,37)(H2,34,36,38)
InChIKey
YMEBNAABDXLAJE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bisbutytiamine
CAS: 18481-23-7
CID: 76000144
Formula: C32H46N8O6S2
MW: 702.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight702.9
XLogP32.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count21
Exact Mass702.29817356
Monoisotopic Mass702.29817356
Topological Polar Surface Area247 Ų
Heavy Atom Count48
Formal Charge0
Complexity1030
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count2
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T26823-01Bisbutytiamine

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