Barbital N-glucoside
Basic information
- CAS
106476-71-5- Standard SMILES
CCC1(CC)C(=O)NC(=O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O- InChIKey
ALDUFTZQPLCBID-HOTMZDKISA-N- Molecular formula
- C14H22N2O8
- Average molar mass
- 346.33 g/mol
- Monoisotopic mass
- 346.13761566
Overview
structure given in first source; has been determined not to be a urinary metabolite of barbital
Names & identifiers
- Preferred name
- Barbital N-glucoside
- IUPAC
- 5,5-diethyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-diazinane-2,4,6-trione
- English name
- barbital N-glucoside
- Molecular formula
- C14H22N2O8
- Molecular weight
- 346.34
Names & synonyms
Barbital N-glucoside106476-71-5RefChem:1164735,5-Diethyl-1-beta-D-glucopyranosylbarbituric acidDTXSID40910013Barbituric acid, 5,5-diethyl-1-beta-D-glucopyranosyl-5,5-Diethyl-3-hexopyranosyl-6-hydroxypyrimidine-2,4(3H,5H)-dione5,5-Diethyl-3-beta-D-glucopyranosyl-6-hydroxypyrimidine-2,4(3H,5H)-dione5,5-diethyl-1-β-D-glucopyranosyl-2,4,6-(1H,3H,5H)pyrimidinetrione2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5-diethyl-1-β-D-glucopyranosyl-
Database identifiers
- CAS
106476-71-5- PubChem CID
- 129343
- DTXSID
DTXSID40910013- Nikkaji
- J3.088.593G
Properties
Computed structural properties
- XLogP
- -1.5
- Topological polar surface area
- 157 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 535
Physicochemical properties
- Melting point
- 169 · 169-171 °C
- Density
- 1.459 · 1.459±0.06 g/cm3(Predicted)
- pka
- 7.73 · 7.73±0.10(Predicted)
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Related reactions
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Compound notes
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