(4R,5R,6S)-4-Nitrobenzyl 3-((diphenoxyphosphoryl)oxy)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate - ≥97% , CAS No.90776-59-3

CAS: 90776-59-3 Cat. No.: R195757 Peso molecular: 594.51 Número EC: 618-646-2

GRADE & PURITY ≥97%

Synonyms

STULDTCHQXVRIX-PIYXRGFCSA-N | Q-101266 | rel-(4R,5R,6S)-4-Nitrobenzyl 3-((diphenoxyphosphoryl)oxy)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate | 4-NITROBENZYL-(1R,5R,6S)-6-[(1R)-1-HYDROXYETHYL]-2-[(DIPHENYLPHOSPHONO)O

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

STULDTCHQXVRIX-PIYXRGFCSA-N | Q-101266 | rel-(4R, 5R, 6S)-4-Nitrobenzyl 3-((diphenoxyphosphoryl)oxy)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate | 4-NITROBENZYL-(1R, 5R, 6S)-6-[(1R)-1-HYDROXYETHYL]-2-[(DIPHENYLPHOSPHONO)O

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504765383
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765383
• Sonrisas canónicas: CC1C2C(C(=O)N2C(=C1OP(=O)(OC3=CC=CC=C3)OC4=CC=CC=C4)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-])C(C)O
• IUPAC Name: (4-nitrophenyl)methyl (4R,5R,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• InChIKey: STULDTCHQXVRIX-PIYXRGFCSA-N
• INCHI: 1S/C29H27N2O10P/c1-18-25-24(19(2)32)28(33)30(25)26(29(34)38-17-20-13-15-21(16-14-20)31(35)36)27(18)41-42(37,39-22-9-5-3-6-10-22)40-23-11-7-4-8-12-23/h3-16,18-19,24-25,32H,17H2,1-2H3/t18-,19-,24-,25-/m1/s1
• Isómeros SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1OP(=O)(OC3=CC=CC=C3)OC4=CC=CC=C4)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-])[C@@H](C)O
• Peso molecular: 594.51
• Reaxy-Rn: 19908911
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19908911&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Organic phosphoric acids and derivatives
      • Subclass Phosphate esters
        • Level5 Aryl phosphates
          • Level6 Aryl phosphotriesters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Organic phosphoric acids and derivatives
• Subclass: Phosphate esters
• Intermediate Tree Nodes: Aryl phosphates
• Direct Parent: Aryl phosphotriesters
• Alternative Parents: Carbapenems Alpha amino acids and derivatives Benzyloxycarbonyls Nitrobenzenes Phenoxy compounds Pyrroline carboxylic acids Nitroaromatic compounds Azepines Enoate esters Tertiary carboxylic acid amides Azetidines Secondary alcohols Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organonitrogen compounds Organic salts Carbonyl compounds Organic oxides Hydrocarbon derivatives Organic zwitterions
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl phosphotriester - Carbapenem - Alpha-amino acid or derivatives - Benzyloxycarbonyl - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Pyrroline carboxylic acid or derivatives - Pyrroline carboxylic acid - Azepine - Monocyclic benzene moiety - Benzenoid - Enoate ester - Pyrroline - Tertiary carboxylic acid amide - Alpha,beta-unsaturated carboxylic ester - Beta-lactam - Azetidine - Organic nitro compound - Carboxamide group - Carboxylic acid ester - Lactam - C-nitro compound - Secondary alcohol - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Azacycle - Carboxylic acid derivative - Organic zwitterion - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Organic salt - Alcohol - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aryl phosphotriesters. These are aryl phosphates in which the phosphate is esterified at exactly three positions.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Sensibilidad: Air sensitive
• Peso molecular: 594.500 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 11
• Exact Mass: 594.14 Da
• Monoisotopic Mass: 594.14 Da
• Topological Polar Surface Area: 157.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 1060.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Referencias

1. Jiarui Li, Hao Wang, Nan Zhao, Shuai Tang, Jiancheng Xu, Xinhua Guo.  (2025)  Rapid identification of Carbapenem-Resistant bacteria by MALDI-TOF-MS via a specifically designed probe.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2025.114300]