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5-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
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ChemBase ID:
176484
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Molecular Formular:
C18H22N2O8
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Molecular Mass:
394.37588
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Monoisotopic Mass:
394.13761567
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SMILES and InChIs
SMILES:
C1(=O)N(C(=O)NC(=O)C1(c1ccccc1)CC)[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)CO
Canonical SMILES:
OC[C@@H]1O[C@H]([C@H]([C@H]([C@@H]1O)O)O)N1C(=O)NC(=O)C(C1=O)(CC)c1ccccc1
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
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Cite this record
CBID:176484 http://www.chembase.cn/molecule-176484.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-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
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IUPAC Traditional name
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5-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
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Synonyms
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5-Ethyl-1-D-glucopyranosyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione
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1-β-D-Glucopyranosylphenobarbital
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Phenobarbital N-β-D-Glucoside
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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8.327768
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H Acceptors
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8
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H Donor
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5
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LogD (pH = 5.5)
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-0.7845938
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LogD (pH = 7.4)
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-0.8318506
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Log P
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-0.78395593
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Molar Refractivity
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92.3051 cm3
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Polarizability
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36.860332 Å3
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Polar Surface Area
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156.63 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent