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Dibenzoyl Thiamine

CAT: 0127-BUP19998Size: 1 mLDry Ice: NoHazardous: No
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CAT#:0127-BUP19998Size:1 mL
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CAS Number
299-88-7
Synonyms
Bentiamine
Purity
=98%
Smiles
C(N(C(=C(SC(=O)C1=CC=CC=C1)CCOC(=O)C2=CC=CC=C2)C)C=O)C=3C(N)=NC(C)=NC3

Chemical Information

Bentiamine

Dibenzoyl Thiamine is a benzoate ester.

CAS Number299-88-7
PubChem CID3036235
IUPAC Name[(Z)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-benzoylsulfanylpent-3-enyl] benzoate
Molecular FormulaC26H26N4O4S
Molecular Weight490.6
XLogP3.8
Topological Polar Surface Area141
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Heavy Atom Count35
Formal Charge0
Complexity750
SMILES
CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(/CCOC(=O)C2=CC=CC=C2)\SC(=O)C3=CC=CC=C3)/C
InChI
InChI=1S/C26H26N4O4S/c1-18(30(17-31)16-22-15-28-19(2)29-24(22)27)23(35-26(33)21-11-7-4-8-12-21)13-14-34-25(32)20-9-5-3-6-10-20/h3-12,15,17H,13-14,16H2,1-2H3,(H2,27,28,29)/b23-18-
InChIKey
AZJUFRDUYTYIHV-NKFKGCMQSA-N
Chemical Structure
2D Structure
2D structure of Bentiamine
CAS: 299-88-7
CID: 3036235
Formula: C26H26N4O4S
MW: 490.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight490.6
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Exact Mass490.16747650
Monoisotopic Mass490.16747650
Topological Polar Surface Area141 Ų
Heavy Atom Count35
Formal Charge0
Complexity750
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
MBS5758868Dibenzoyl Thiamine
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AR-S01655-01Sofosbuvir Dibenzoyl Dione Impurity
SM6052-5mg3, 29-Dibenzoyl rarounitriol
JH172549(+)-Dibenzoyl-D-tartaric acid

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