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82547-58-8 molecular structure
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(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(5-methyl-2H-1,2,3,4-tetrazol-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

ChemBase ID: 163937
Molecular Formular: C16H17N9O5S2
Molecular Mass: 479.49348
Monoisotopic Mass: 479.07940669
SMILES and InChIs

SMILES:
[C@H]1(C(=O)N2[C@@H]1SCC(=C2C(=O)O)Cn1nnc(n1)C)NC(=O)/C(=N\OC)/c1csc(n1)N
Canonical SMILES:
CO/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)Cn1nnc(n1)C)/c1csc(n1)N
InChI:
InChI=1S/C16H17N9O5S2/c1-6-20-23-24(21-6)3-7-4-31-14-10(13(27)25(14)11(7)15(28)29)19-12(26)9(22-30-2)8-5-32-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b22-9-/t10-,14-/m1/s1
InChIKey:
XSPUSVIQHBDITA-RKYNPMAHSA-N

Cite this record

CBID:163937 http://www.chembase.cn/molecule-163937.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(5-methyl-2H-1,2,3,4-tetrazol-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
IUPAC Traditional name
cefteram
Synonyms
(6R,7R)-7-[[(2Z)-2-(2-Amino-4-thiazolyl)-2-(methoxyimino)acetyl]amino]-3-[(5-methyl-2H-tetrazol-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid
Antibiotic Ro 19-5247
Cefterame
Ceftetrame
Cefteram
CAS Number
82547-58-8
PubChem SID
162258072
PubChem CID
6537431

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C244275 external link Add to cart
PubChem 6537431 external link
Data Source Data ID Price
TRC
C244275 external link Add to cart Please log in.
Data Source Data ID
PubChem 6537431 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0277681  H Acceptors 11 
H Donor LogD (pH = 5.5) -2.9628708 
LogD (pH = 7.4) -4.0649633  Log P -1.872451 
Molar Refractivity 125.545 cm3 Polarizability 42.067825 Å3
Polar Surface Area 190.81 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dimethylformamide expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
>175°C (dec.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C244275 external link
Orally active cephalosporin antibiotic, antibacterial.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Kasai, M., et al.: J. Antibiot., 52, 491 (1999)
  • • Sato, Y., et al.: J. Infect. Chemother., 15, 396 (1999)
  • • Kimura, K., et al.: J. Clin. Microbiol., 48, 1016 (1999)
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PATENTS

PATENTS

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INTERNET

INTERNET

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