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4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-5-fluoropyrimidin-1-ium-1-olate
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ChemBase ID:
179563
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Molecular Formular:
C16H14F3N5O2
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Molecular Mass:
365.3098696
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Monoisotopic Mass:
365.10995937
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SMILES and InChIs
SMILES:
C(C([C@H](c1nc[n+](cc1F)[O-])C)(c1c(cc(cc1)F)F)O)n1cncn1
Canonical SMILES:
[O-][n+]1cnc(c(c1)F)[C@@H](C(c1ccc(cc1F)F)(Cn1cncn1)O)C
InChI:
InChI=1S/C16H14F3N5O2/c1-10(15-14(19)5-24(26)9-21-15)16(25,6-23-8-20-7-22-23)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1
InChIKey:
KPLFPLUCFPRUHU-MGPLVRAMSA-N
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Cite this record
CBID:179563 http://www.chembase.cn/molecule-179563.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-5-fluoropyrimidin-1-ium-1-olate
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IUPAC Traditional name
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4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-fluoropyrimidin-1-ium-1-olate
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Synonyms
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(αR,βS)-α-(2,4-Difluorophenyl)-5-fluoro-β-methyl-α-(1H-1,2,4-triazol-1-ylmethyl)-1-oxide-4-pyrimidineethanol
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UK 121265
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Voriconazole N-Oxide
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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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12.681942
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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0.507465
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LogD (pH = 7.4)
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0.5076904
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Log P
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0.50769556
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Molar Refractivity
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98.2788 cm3
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Polarizability
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31.293512 Å3
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Polar Surface Area
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89.29 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Sanati, H., et al.: Antimicrob. Ag. Chemother., 41, 2492 (1997)
- • Geist, M., et al.: Antimicrob. Agents. Chemother., 50, 3227 (1997)
- • Yamazaki, H., et al.: Drug. Metab. Dispos., 34, 1803 (1997)
- • Yamazaki, H., et al.: Xenobiotica, 36, 1201 (1997)
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PATENTS
PATENTS
PubChem Patent
Google Patent