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265121-04-8 molecular structure
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bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol); (3-{[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl}-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid

ChemBase ID: 312825
Molecular Formular: C37H56F7N6O16P
Molecular Mass: 1004.8337234
Monoisotopic Mass: 1004.33786391
SMILES and InChIs

SMILES:
c1(ccc(cc1)F)[C@H]1[C@H](OCCN1Cc1nn(c(=O)[nH]1)P(=O)(O)O)O[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
Canonical SMILES:
Fc1ccc(cc1)[C@H]1[C@H](OCCN1Cc1[nH]c(=O)n(n1)P(=O)(O)O)O[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
InChI:
InChI=1S/C23H22F7N4O6P.2C7H17NO5/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38;2*1-8-2-4(10)6(12)7(13)5(11)3-9/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38);2*4-13H,2-3H2,1H3/t12-,19+,20-;2*4-,5+,6+,7+/m100/s1
InChIKey:
VRQHBYGYXDWZDL-OOZCZQCLSA-N

Cite this record

CBID:312825 http://www.chembase.cn/molecule-312825.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol); (3-{[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl}-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid
IUPAC Traditional name
bis(N-methyl-D(-)-glucamine); fosaprepitant
Synonyms
Fosaprepitant dimeglumine
CAS Number
265121-04-8

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S3038 external link Add to cart
Data Source Data ID Price
Selleck Chemicals
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.36145595  H Acceptors
H Donor LogD (pH = 5.5) -0.2670678 
LogD (pH = 7.4) -0.47376102  Log P 2.7154024 
Molar Refractivity 128.2155 cm3 Polarizability 48.026802 Å3
Polar Surface Area 123.93 Å2 Rotatable Bonds 21 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
Others expand Show data source
Salt Data
Meglumine Salt expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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