7-[(2-Amino-1-hydroxy-2-phenylethylidene)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid--(3-methyloxiran-2-yl)phosphonic acid (1/1)

HCID 146201

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Basic information

CAS: 90509-95-8
Standard SMILES: CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N)c3ccccc3)[C@H]2SC1.C[C@@H]1O[C@@H]1P(=O)(O)O
InChIKey: GIALBPILYZXQBK-XBJQAZQMSA-N
Molecular formula: C19H24N3O8PS
Average molar mass: 485.4 g/mol
Monoisotopic mass: 485.1021729

Names & identifiers

Preferred name: 7-[(2-Amino-1-hydroxy-2-phenylethylidene)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid--(3-methyloxiran-2-yl)phosphonic acid (1/1)
IUPAC: (6R,7R)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid

Names & synonyms

7-[(2-Amino-1-hydroxy-2-phenylethylidene)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid--(3-methyloxiran-2-yl)phosphonic acid (1/1)90509-95-8DTXSID00920350(6R,7R)-7-[(2-Amino-1-hydroxy-2-phenylethylidene)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid--[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid (1/1)(6R,7R)-7-[(2-Amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid

Database identifiers

CAS: 90509-95-8
PubChem CID: 146201
DTXSID: DTXSID00920350

Properties

Computed structural properties

Topological polar surface area: 208 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 10
Rotatable bonds: 5
Heavy atoms: 32
Formal charge: 0
Complexity: 738

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