Ro-406890   Click here for help

GtoPdb Ligand ID: 11048

Synonyms: ceftrazonal | Ro 40-6890 | Ro 406890 | Ro406890
Compound class: Synthetic organic
Comment: Ro-406890 is a broad spectrum cephalosporin antibiotic [4]. We show the structure for the parent molecule. Biological data may have been generated using the sodium salt. It has also been synthesised as the orally absorbable ester Ro 41-3399 (a.k.a. ceftrazonal bopentil) [1].
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 213.11
Molecular weight 438.05
XLogP -2.96
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CO/N=C(\c1csc(n1)N)/C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CN=[N+]=[N-]
Isomeric SMILES CO/N=C(\c1csc(n1)N)/C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CN=[N+]=[N-]
InChI InChI=1S/C14H14N8O5S2/c1-27-20-7(6-4-29-14(15)18-6)10(23)19-8-11(24)22-9(13(25)26)5(2-17-21-16)3-28-12(8)22/h4,8,12H,2-3H2,1H3,(H2,15,18)(H,19,23)(H,25,26)/b20-7+/t8-,12-/m1/s1
InChI Key RIBNLVJVYUATJJ-XPPPSQRSSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(azidomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Synonyms Click here for help
ceftrazonal | Ro 40-6890 | Ro 406890 | Ro406890
Database Links Click here for help
Specialist databases
Antibiotic DB Antibiotic DB Database logo 444, 443
Other databases
GtoPdb PubChem SID 405560489
PubChem CID 9577212
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