disodium (6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-{[(2-methyl-6-oxido-5-oxo-2,5-dihydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate trihydrate

• ChemBase ID: 312979
• Molecular Formular: C18H22N8Na2O10S3
• Molecular Mass: 652.58942
• Monoisotopic Mass: 652.04164051
• SMILES: N12[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OC)/c2csc(n2)N)SCC(=C1C(=O)[O-])CSc1n(nc(c(=O)n1)[O-])C.[Na+].[Na+].O.O.O
• Canonical SMILES: CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])CSc1nc(=O)c(nn1C)[O-].O.O.O.[Na+].[Na+]
• InChI: InChI=1S/C18H18N8O7S3.2Na.3H2O/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7;;;;;/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32);;;3*1H2/q;2*+1;;;/p-2/b24-8-;;;;;/t9-,15-;;;;;/m1...../s1
• InChIKey: XMCDZRXQAGFWAK-PMCOHIMVSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium (6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-{[(2-methyl-6-oxido-5-oxo-2,5-dihydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate trihydrate
• IUPAC Traditional name: disodium (6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-{[(2-methyl-6-oxido-5-oxo-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate trihydrate
• Synonyms: Ceftriaxone Sodium Trihydrate

Database IDs

• CAS Number: 104376-79-6

CALCULATED PROPERTIES

• Acid pKa: 3.1409125
• H Acceptors: 13
• H Donor: 2
• LogD (pH = 5.5): -2.7883813
• LogD (pH = 7.4): -5.5026374
• Log P: -1.4559387
• Molar Refractivity: 150.3758 cm^3
• Polarizability: 48.32083 Å^3
• Polar Surface Area: 218.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base