Ceftriaxone
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Identity
Ceftriaxone
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID: 5479530
Ceftriaxone is a third-generation cephalosporin compound having 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetylamino and [(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl side-groups. It has a role as an EC 3.5.2.6 (beta-lactamase) inhibitor, an antibacterial drug and a drug allergen. It is a cephalosporin, an oxime O-ether, a member of 1,3-thiazoles and a member of 1,2,4-triazines. It is a conjugate acid of a ceftriaxone(1-).
2D Structure
Properties
C18H18N8O7S3
Molecular Formula
554.60
Molecular Weight
g/mol
554.0461
Exact Mass
Da
-1.3
XLogP
Drug-like (Lipinski: < 5)
288
TPSA
May have limited oral absorption
4
H-Bond Donors
13
H-Bond Acceptors
1110
Complexity
SMILES
Canonical SMILES
SMILES: CN1C(=NC(=O)C(=O)N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)OIsomeric SMILES
SMILES: CN1C(=NC(=O)C(=O)N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N)SC2)C(=O)OSynonyms(20)
ceftriaxone73384-59-5RocephinBiotraksonCeftriaxonaCeftriaxonCeftriaxonumCeftriazoneRocephineRocefinCefatriaxoneCHEBI:29007(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid75J73V1629DTXSID0022773
Data from PubChem (NCBI)
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