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

CAS: 3633-59-8 Cat. No.: D338683 分子式: C₂₁H₃₅N₇O₁₃P₂S 分子量: 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

概要

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

同義語

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,

仕様と純度

≥90%

生化学的・生理学的メカニズム

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

保管条件

Store at -20°C,Argon charged

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥90%

名前と識別子

パブケム・シド

528759310

カノニカル・スマイル

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

異性体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

分子量

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
    • 分類 Purine nucleotides
      • Subclass Purine ribonucleotides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 溶解度: 50 mg/ml in water
• 分子量: 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