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72209-10-0 molecular structure
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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

ChemBase ID: 176484
Molecular Formular: C18H22N2O8
Molecular Mass: 394.37588
Monoisotopic Mass: 394.13761567
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

Cite this record

CBID:176484 http://www.chembase.cn/molecule-176484.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
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
Synonyms
5-Ethyl-1-D-glucopyranosyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione
1-β-D-Glucopyranosylphenobarbital
Phenobarbital N-β-D-Glucoside
CAS Number
72209-10-0
PubChem SID
164232394
PubChem CID
115321

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P316765 external link Add to cart
PubChem 115321 external link
Data Source Data ID Price
TRC
P316765 external link Add to cart Please log in.
Data Source Data ID
PubChem 115321 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.327768  H Acceptors
H Donor LogD (pH = 5.5) -0.7845938 
LogD (pH = 7.4) -0.8318506  Log P -0.78395593 
Molar Refractivity 92.3051 cm3 Polarizability 36.860332 Å3
Polar Surface Area 156.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P316765 external link
A metabolite of Phenobarbital (P316760).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Soine, W.H., et al.: Drug Metab. Dispos., 12, 792 (1984)
  • • Soine, W.H., et al.: J. Pharmac. Sci., 80, 99 (1984)
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PATENTS

PATENTS

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INTERNET

INTERNET

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