Gadoteridol - 10mM in DMSO , CAS No.120066-54-8

CAS: 120066-54-8 Cat. No.: G420886 Peso molecular: 558.68

GRADE & PURITY 10mM in DMSO

Synonyms

2-[4,7-bis(carboxylatomethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) | GADOTERIDOL (MART.) | GADOTERIDOL [VANDF] | Prohance (TN) | DTXCID5028588 | gadolinium HP-DO3A | HMS3264D11 | GADOTERIDOL [ORANGE BOOK] | GdHPDO3A

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Sinónimos

2-[4, 7-bis(carboxylatomethyl)-10-(2-hydroxypropyl)-1, 4, 7, 10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) | GADOTERIDOL (MART.) | GADOTERIDOL [VANDF] | Prohance (TN) | DTXCID5028588 | gadolinium HP-DO3A | HMS3264D11 | GADOTERIDOL [ORANGE BOOK] | GdHPDO3A

Especificaciones y pureza

10mM in DMSO

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

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

Nombres e identificadores

• Sonrisas canónicas: CC(CN1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])O.[Gd+3]
• IUPAC Name: 2-[4,7-bis(carboxylatomethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
• InChIKey: DPNNNPAKRZOSMO-UHFFFAOYSA-K
• INCHI: 1S/C17H32N4O7.Gd/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26;/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28);/q;+3/p-3
• Isómeros SMILES: CC(CN1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])O.[Gd+3]
• Peso molecular: 558.68
• Reaxy-Rn: 12426283
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12426283&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acids
• Alternative Parents: Tricarboxylic acids and derivatives Trialkylamines Secondary alcohols Carboxylic acid salts Amino acids 1,2-aminoalcohols Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid - Tricarboxylic acid or derivatives - 1,2-aminoalcohol - Carboxylic acid salt - Secondary alcohol - Tertiary amine - Tertiary aliphatic amine - Amino acid - Carboxylic acid - Organoheterocyclic compound - Azacycle - Organic salt - Organic zwitterion - Organic oxygen compound - Amine - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Alcohol - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
• External Descriptors: gadolinium coordination entity

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

• Peso molecular: 558.700 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 5
• Exact Mass: 559.128 Da
• Monoisotopic Mass: 559.128 Da
• Topological Polar Surface Area: 154.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 471.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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