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Chemical structure of T-91825

GC63208

T-91825

Also known as (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

T-91825 (PPI-0903M), an N-phosphono-type cephalosporin, is the active form of TAK-599

ChemicalCAS189345-04-8MW604.7FormulaC22H20N8O5S4
CAS number
189345-04-8
Molecular weight
604.7
Formula
C22H20N8O5S4
Solubility
DMSO ： 100 mg/mL (165·37 mM; Need ultrasonic)
InChIKey
RGFBRLNVZCCMSV-BIRGHMBHSA-N
Catalogue number
GC63208
Brand
GLPBIO
Computed properties PubChem CID 9938701 · XLogP 3.3 · TPSA 287 Ų · H-bond donors 2
XLogP
3.3
TPSA
287 Ų
H-bond donors
2
H-bond acceptors
14
Rotatable bonds
8
Heavy atoms
39

SMILES CCO/N=C(/C1=NSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)SC4=NC(=CS4)C5=CC=[N+](C=C5)C)C(=O)[O-]

Computed descriptors from PubChem (CID 9938701), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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