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(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%, high purity , CAS No.90776-59-3

COA

Grade & Purity:

≥97%

Cas Number: 90776-59-3
Molecular Weight: 594.51
PubChem CID: 10304013
PubChem SID: 504765383

In stock

Item Number

R195757

Grouped product items
SKU	Size	Availability	Price
R195757-250mg	250mg	3	$9.90
R195757-1g	1g	3	$20.90
R195757-5g	5g	2	$62.90
R195757-25g	25g	2	$280.90
R195757-100g	100g	1	$1,010.90

Basic Description

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
Specifications & Purity	≥97%
Storage Temp	Store at 2-8°C,Argon charged
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	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
Description	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
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

Names and Identifiers

Pubchem Sid	504765383
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504765383
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
INCHI	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
InChIKey	STULDTCHQXVRIX-PIYXRGFCSA-N
Smiles	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
Isomeric 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
Molecular Weight	594.51
Reaxy-Rn	19908911
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19908911&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

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10 results found

Lot Number	Certificate Type	Date	Item
I2311410	Certificate of Analysis	Aug 25, 2023	R195757
I2311415	Certificate of Analysis	Aug 25, 2023	R195757
I2311417	Certificate of Analysis	Aug 25, 2023	R195757
I2311408	Certificate of Analysis	Aug 25, 2023	R195757
I2311409	Certificate of Analysis	Aug 25, 2023	R195757
I2311416	Certificate of Analysis	Aug 25, 2023	R195757
I2311411	Certificate of Analysis	Aug 25, 2023	R195757
I2311414	Certificate of Analysis	Aug 25, 2023	R195757
I2311412	Certificate of Analysis	Aug 25, 2023	R195757
I2311413	Certificate of Analysis	Aug 25, 2023	R195757

Chemical and Physical Properties

Sensitivity	Air sensitive
Molecular Weight	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 Å²
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

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