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1159637-28-1 molecular structure
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(2S,4S,5R)-2-{[(3S,4R,6R)-6-[(3,5-dimethyladamantan-1-yl)amino]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

ChemBase ID: 172631
Molecular Formular: C24H41NO10
Molecular Mass: 503.58304
Monoisotopic Mass: 503.27304652
SMILES and InChIs

SMILES:
C12(CC3CC(C1)(CC(C2)(C3)C)C)N[C@H]1C([C@H]([C@@H](C(O1)CO)O[C@@H]1OC([C@@H]([C@@H](C1O)O)O)CO)O)O
Canonical SMILES:
OCC1O[C@@H](NC23CC4CC(C3)(CC(C2)(C4)C)C)C([C@H]([C@@H]1O[C@@H]1OC(CO)[C@@H]([C@@H](C1O)O)O)O)O
InChI:
InChI=1S/C24H41NO10/c1-22-3-11-4-23(2,8-22)10-24(5-11,9-22)25-20-17(31)16(30)19(13(7-27)33-20)35-21-18(32)15(29)14(28)12(6-26)34-21/h11-21,25-32H,3-10H2,1-2H3/t11?,12?,13?,14-,15-,16+,17?,18?,19+,20+,21-,22?,23?,24?/m0/s1
InChIKey:
IDHWSQNFOHZVMN-GFYLEGOJSA-N

Cite this record

CBID:172631 http://www.chembase.cn/molecule-172631.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,4S,5R)-2-{[(3S,4R,6R)-6-[(3,5-dimethyladamantan-1-yl)amino]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
IUPAC Traditional name
(2S,4S,5R)-2-{[(3S,4R,6R)-6-[(3,5-dimethyladamantan-1-yl)amino]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms
MLA
N-(3,5-Dimethyltricyclo[3.3.1.13,7]dec-1-yl)-4-O-β-D-galactopyranosyl-D-glucopyranosylamine
Memantine Lactose Adduct
CAS Number
1159637-28-1
PubChem SID
164228541
PubChem CID
71434024

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M218010 external link Add to cart
PubChem 71434024 external link
Data Source Data ID Price
TRC
M218010 external link Add to cart Please log in.
Data Source Data ID
PubChem 71434024 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.053463  H Acceptors 11 
H Donor LogD (pH = 5.5) -4.584396 
LogD (pH = 7.4) -2.9647331  Log P -1.6861756 
Molar Refractivity 119.3358 cm3 Polarizability 49.445004 Å3
Polar Surface Area 181.33 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol, expand Show data source
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
148-150°C (dec.) expand Show data source
Storage Condition
Hygroscopic, Refrigerator, 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 - M218010 external link
A lactose adduct of Memantine (M218000). Intermediate in the synthesis of reducing carbohydrate Adamantane amines for use in treating Gram positive or Gram negative bacteria infections.

REFERENCES

REFERENCES

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  • • Kustimur, et al.: Chinese Med. J., 116, 633 (2003)
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PATENTS

PATENTS

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INTERNET

INTERNET

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