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15060-28-3 molecular structure
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sodium (2S,3S,4S,5R,6R)-6-{[({2-[(carbamoyloxy)methyl]-2-methylpentyl}oxy)carbonyl]amino}-3,4,5-trihydroxyoxane-2-carboxylate

ChemBase ID: 172758
Molecular Formular: C15H25N2NaO10
Molecular Mass: 416.35617
Monoisotopic Mass: 416.14068929
SMILES and InChIs

SMILES:
C(=O)(OCC(COC(=O)N)(CCC)C)N[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C(=O)[O-])O)O)O.[Na+]
Canonical SMILES:
CCCC(COC(=O)N)(COC(=O)N[C@@H]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@@H]1O)O)O)C.[Na+]
InChI:
InChI=1S/C15H26N2O10.Na/c1-3-4-15(2,5-25-13(16)23)6-26-14(24)17-11-9(20)7(18)8(19)10(27-11)12(21)22;/h7-11,18-20H,3-6H2,1-2H3,(H2,16,23)(H,17,24)(H,21,22);/q;+1/p-1/t7-,8-,9+,10-,11+,15?;/m0./s1
InChIKey:
NTMRHZKKVLZBPD-ZMPSTQQWSA-M

Cite this record

CBID:172758 http://www.chembase.cn/molecule-172758.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium (2S,3S,4S,5R,6R)-6-{[({2-[(carbamoyloxy)methyl]-2-methylpentyl}oxy)carbonyl]amino}-3,4,5-trihydroxyoxane-2-carboxylate
IUPAC Traditional name
sodium (2S,3S,4S,5R,6R)-6-{[({2-[(carbamoyloxy)methyl]-2-methylpentyl}oxy)carbonyl]amino}-3,4,5-trihydroxyoxane-2-carboxylate
Synonyms
1-[[[[2-[[(Aminocarbonyl)oxy]methyl]-2-methylpentyl]oxy]carbonyl]amino]-1-deoxy-β-D-Glucopyranuronic Acid Sodium Salt
1-(Carboxyamino)-1-deoxyglucopyranuronic Acid N-[2-(Hydroxymethyl)-2-methylpentyl] Ester Carbamate Monosodium Salt
Meprobamate N-β-D-Glucuronide Sodium Salt
CAS Number
15060-28-3
PubChem SID
164228668
PubChem CID
71750011

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M227761 external link Add to cart
PubChem 71750011 external link
Data Source Data ID Price
TRC
M227761 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750011 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1294658  H Acceptors
H Donor LogD (pH = 5.5) -3.2860184 
LogD (pH = 7.4) -4.399812  Log P -0.9427587 
Molar Refractivity 96.3 cm3 Polarizability 34.830154 Å3
Polar Surface Area 200.7 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
>114°C (dec.) expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M227761 external link
A metabolite of Meprobamate (M227750).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Tsukamoto, H., et al.: Life Sciences, 2, 382 (1963)
  • • Fenselau, C., et al.: J. Med. Chem., 19, 678 (1963)
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PATENTS

PATENTS

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INTERNET

INTERNET

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