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Phenobarbital N-Beta-D-Glucoside

CAT: 0572-TRC-P316765-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P316765-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
72209-10-0
Synonyms
5-Ethyl-1-D-glucopyranosyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione; 1-beta-D-Glucopyranosylphenobarbital;
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Purity
>95% (HPLC)
Smiles
CCC1(C(=O)NC(=O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O)c3ccccc3
Molecular Formula
C18H22N2O8
Molecular Weight
394.38
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Phenobarbital-N-glucoside

RN given refers to (beta-D)-isomer

CAS Number72209-10-0
PubChem CID115321
IUPAC Name5-ethyl-5-phenyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-diazinane-2,4,6-trione
Molecular FormulaC18H22N2O8
Molecular Weight394.4
XLogP-0.7
Topological Polar Surface Area157
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity637
SMILES
CCC1(C(=O)NC(=O)N(C1=O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C3=CC=CC=C3
InChI
InChI=1S/C18H22N2O8/c1-2-18(9-6-4-3-5-7-9)15(25)19-17(27)20(16(18)26)14-13(24)12(23)11(22)10(8-21)28-14/h3-7,10-14,21-24H,2,8H2,1H3,(H,19,25,27)/t10-,11-,12+,13-,14-,18?/m1/s1
InChIKey
KKRIJCSEOJCKLM-KBBLASEFSA-N
Chemical Structure
2D Structure
2D structure of Phenobarbital-N-glucoside
CAS: 72209-10-0
CID: 115321
Formula: C18H22N2O8
MW: 394.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight394.4
XLogP3-0.7
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass394.13761566
Monoisotopic Mass394.13761566
Topological Polar Surface Area157 Ų
Heavy Atom Count28
Formal Charge0
Complexity637
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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