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methyl (2R,3R,4R,5S,6R)-3,4,5-tris(acetyloxy)-6-{2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy}oxane-2-carboxylate
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ChemBase ID:
174064
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Molecular Formular:
C23H23N3O13S
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Molecular Mass:
581.50602
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Monoisotopic Mass:
581.09515881
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SMILES and InChIs
SMILES:
c1c(c(ccc1)O[C@H]1O[C@@H]([C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC)C(=O)Nc1ncc(s1)[N+](=O)[O-]
Canonical SMILES:
COC(=O)[C@H]1O[C@H](Oc2ccccc2C(=O)Nc2ncc(s2)[N+](=O)[O-])[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI:
InChI=1S/C23H23N3O13S/c1-10(27)35-16-17(36-11(2)28)19(37-12(3)29)22(39-18(16)21(31)34-4)38-14-8-6-5-7-13(14)20(30)25-23-24-9-15(40-23)26(32)33/h5-9,16-19,22H,1-4H3,(H,24,25,30)/t16-,17-,18-,19+,22+/m1/s1
InChIKey:
JZMCAGQTKJRRDM-DIGZUXTDSA-N
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Cite this record
CBID:174064 http://www.chembase.cn/molecule-174064.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl (2R,3R,4R,5S,6R)-3,4,5-tris(acetyloxy)-6-{2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy}oxane-2-carboxylate
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IUPAC Traditional name
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methyl (2R,3R,4R,5S,6R)-3,4,5-tris(acetyloxy)-6-{2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy}oxane-2-carboxylate
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Synonyms
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2-[[(5-Nitro-2-thiazolyl)amino]carbonyl]phenyl β-D-Glucopyranosiduronic Acid Methyl Ester 2,3,4-Triacetate
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Methyl 1-[[2-N-(5-Nitrothiazolyl)carboxamido]phenyl]-2,3,4- tri-O-acetyl-β-D-glucopyranuronate
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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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8.422701
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H Acceptors
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10
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H Donor
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1
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LogD (pH = 5.5)
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1.7315723
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LogD (pH = 7.4)
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1.6947365
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Log P
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1.732065
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Molar Refractivity
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128.9741 cm3
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Polarizability
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50.851044 Å3
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Polar Surface Area
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211.47 Å2
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Rotatable Bonds
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13
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Honma, K., et al.: Chem. Pharm. Bull., 24, 394 (1976)
- • Dubreuil, L., et al.: Antimicrob. Agents Chemother., 40, 2266 (1976)
- • Stockis, A., et al.: Int. J. Clin. Pharmacol. Ther., 34, 349 (1976)
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PATENTS
PATENTS
PubChem Patent
Google Patent