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sodium (6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
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ChemBase ID:
163900
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Molecular Formular:
C19H17N6NaO5S3
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Molecular Mass:
528.56025
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Monoisotopic Mass:
528.03202496
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SMILES and InChIs
SMILES:
S1[C@H]2N(C(=C(C1)/C=C\c1c(ncs1)C)C(=O)[O-])C(=O)[C@H]2NC(=O)/C(=N\OC)/c1csc(n1)N.[Na+]
Canonical SMILES:
CO/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])/C=C\c1scnc1C)/c1csc(n1)N.[Na+]
InChI:
InChI=1S/C19H18N6O5S3.Na/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10;/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29);/q;+1/p-1/b4-3-,24-12-;/t13-,17-;/m1./s1
InChIKey:
VFUMWBZIKOREOO-WSWQWPGSSA-M
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Cite this record
CBID:163900 http://www.chembase.cn/molecule-163900.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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sodium (6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
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IUPAC Traditional name
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sodium (6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
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Synonyms
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(6R,7R)-7-[[(2Z)-(2-Amino-4-thiazolyl)methoxyimino)acetyl]amino]-3-[(1Z)-2-(4-methyl-5-thiazolyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid Sodium Salt
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ME 1206
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Cefditoren Acid Sodium Salt
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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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3.395358
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H Acceptors
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9
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H Donor
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2
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LogD (pH = 5.5)
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-1.4440151
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LogD (pH = 7.4)
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-2.6541753
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Log P
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-0.4207479
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Molar Refractivity
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135.0168 cm3
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Polarizability
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46.195587 Å3
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Polar Surface Area
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162.93 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Sakagami, K., et al.: J. Antibiot., 43, 1047 (1990)
- • Felmingham, D., Drugs Exp. Clin. Res., 20, 127 (1990)
- • Iwai, N., et al.: Japan J. Antibiot., 47, 181 (1994)
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PATENTS
PATENTS
PubChem Patent
Google Patent