3′-Dephosphocoenzyme A - ≥90% , CAS No.3633-59-8

CAS: 3633-59-8 Cat. No.: D338683 Molecular Weight: 687.55

GRADE & PURITY ≥90%

Synonyms

HY-137899 | dephospho-CoA | 3'-desphospho-coenzyme A | KDTSHFARGAKYJN-IBOSZNHHSA-N | 3'-dephospho cOa | 3'-O-dephosphono-Coenzyme A | Desphospho-CoA | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-2,

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

3'-Dephosphocoenzyme A is a chemical reagent that is the direct precursor of coenzyme A. It is used for the synthesis of coenzyme A by bifunctional CoA Synthase.

Specifications

Synonyms

HY-137899 | dephospho-CoA | 3'-desphospho-coenzyme A | KDTSHFARGAKYJN-IBOSZNHHSA-N | 3'-dephospho cOa | 3'-O-dephosphono-Coenzyme A | Desphospho-CoA | [[(2R, 3S, 4R, 5R)-5-(6-aminopurin-9-yl)-3, 4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-2,

Specifications & Purity

≥90%

Biochemical and Physiological Mechanisms

3′-dephosphoric acid coenzyme A (DepCoA) , also known as dephosphoric acid coenzyme A (dpCoA) , is synthesized from 4-phospho-panacetamide by phospho-panacetamide adenyltransferase. It is an intermediate in coenzyme a biosynthesis pathway. In the presence

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥90%

Names and Identifiers

• Pubchem Sid: 528759310
• Canonical Smiles: CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O)C(C(=O)NCCC(=O)NCCS)O
• IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate
• InChIKey: KDTSHFARGAKYJN-IBOSZNHHSA-N
• INCHI: 1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16+,20-/m1/s1
• Isomeric SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)[C@H](C(=O)NCCC(=O)NCCS)O
• Molecular Weight: 687.55
• Reaxy-Rn: 41383516
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=41383516&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class Purine nucleotides
      • Subclass Purine ribonucleotides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Purine nucleotides
• Subclass: Purine ribonucleotides
• Intermediate Tree Nodes: Not available
• Direct Parent: Purine ribonucleoside diphosphates
• Alternative Parents: Purine ribonucleoside monophosphates Pentose phosphates Beta amino acids and derivatives Glycosylamines 6-aminopurines Monosaccharide phosphates Organic pyrophosphates Aminopyrimidines and derivatives Monoalkyl phosphates N-substituted imidazoles N-acyl amines Imidolactams Tetrahydrofurans Heteroaromatic compounds Secondary carboxylic acid amides Secondary alcohols Alkylthiols Azacyclic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Primary amines Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine ribonucleoside diphosphate - Purine ribonucleoside monophosphate - Pentose phosphate - Pentose-5-phosphate - Beta amino acid or derivatives - Glycosyl compound - N-glycosyl compound - 6-aminopurine - Pentose monosaccharide - Monosaccharide phosphate - Organic pyrophosphate - Imidazopyrimidine - Purine - Aminopyrimidine - Monoalkyl phosphate - N-acyl-amine - N-substituted imidazole - Organic phosphoric acid derivative - Pyrimidine - Fatty amide - Imidolactam - Monosaccharide - Fatty acyl - Phosphoric acid ester - Alkyl phosphate - Azole - Heteroaromatic compound - Imidazole - Tetrahydrofuran - Secondary alcohol - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Organoheterocyclic compound - Carboxylic acid derivative - Alkylthiol - Oxacycle - Azacycle - Organic oxide - Organooxygen compound - Organosulfur compound - Carbonyl group - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Alcohol - Organonitrogen compound - Primary amine - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety.
• External Descriptors: adenosine 5'-phosphate

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

Chemical and Physical Properties

• Solubility: 50 mg/ml in water
• Molecular Weight: 687.600 g/mol
• XLogP3: -4.700
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 16
• Exact Mass: 687.149 Da
• Monoisotopic Mass: 687.149 Da
• Topological Polar Surface Area: 301.000 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 1100.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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