propionyl-CoA - Moligand™ , CAS No.317-66-8

CAS: 317-66-8 Cat. No.: P612947 PubChem CID: 92753

GRADE & PURITY Moligand™

Synonyms

4,6-Dichloro-2-methylsulfanylpyrimidine-5-carboxaldehyde | p-cresyl sulphate | C00100 | LMFA07050364 | UNII-H7HQA57V5H | Propionyl CoA | Coenzyme A, S-propionate | propionyl-coenzyme A; (Acyl-CoA); [M+H]+; | S-{(3S,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-pu

Storage

Room temperature

Specifications

Synonyms

4, 6-Dichloro-2-methylsulfanylpyrimidine-5-carboxaldehyde | p-cresyl sulphate | C00100 | LMFA07050364 | UNII-H7HQA57V5H | Propionyl CoA | Coenzyme A, S-propionate | propionyl-coenzyme A; (Acyl-CoA); [M+H]+; | S-{(3S, 5S, 9R)-1-[(2R, 3S, 4R, 5R)-5-(6-amino-9H-pu

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Names and Identifiers

• Canonical Smiles: CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O
• IUPAC Name: {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(propanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
• InChIKey: QAQREVBBADEHPA-IEXPHMLFSA-N
• INCHI: 1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1
• Isomeric SMILES: CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)OP(=O)(O)O)O
• PubChem CID: 92753

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acyl thioesters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acyl thioesters
• Intermediate Tree Nodes: Not available
• Direct Parent: Acyl CoAs
• Alternative Parents: Coenzyme A and derivatives Purine ribonucleoside diphosphates Ribonucleoside 3'-phosphates Pentose phosphates Glycosylamines 6-aminopurines Monosaccharide phosphates Organic pyrophosphates Aminopyrimidines and derivatives Monoalkyl phosphates Imidolactams N-substituted imidazoles Heteroaromatic compounds Tetrahydrofurans Amino acids and derivatives Thioesters Secondary alcohols Carbothioic S-esters Propargyl-type 1,3-dipolar organic compounds Sulfenyl compounds Carboximidic acids Azacyclic compounds Oxacyclic compounds Organic oxides Primary amines Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coenzyme a or derivatives - Purine ribonucleoside 3',5'-bisphosphate - Purine ribonucleoside bisphosphate - Purine ribonucleoside diphosphate - Ribonucleoside 3'-phosphate - Pentose phosphate - Pentose-5-phosphate - Glycosyl compound - N-glycosyl compound - 6-aminopurine - Monosaccharide phosphate - Organic pyrophosphate - Pentose monosaccharide - Imidazopyrimidine - Purine - Aminopyrimidine - Monoalkyl phosphate - Alkyl phosphate - Pyrimidine - Phosphoric acid ester - Imidolactam - Monosaccharide - N-substituted imidazole - Organic phosphoric acid derivative - Tetrahydrofuran - Azole - Imidazole - Heteroaromatic compound - Thiocarboxylic acid ester - Secondary alcohol - Amino acid or derivatives - Carbothioic s-ester - Thiocarboxylic acid or derivatives - Sulfenyl compound - Propargyl-type 1,3-dipolar organic compound - Carboximidic acid - Carboximidic acid derivative - Carboxylic acid derivative - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Oxacycle - Organopnictogen compound - Organic oxygen compound - Organic oxide - Amine - Hydrocarbon derivative - Primary amine - Carbonyl group - Alcohol - Organosulfur compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.
• External Descriptors: acyl-CoA

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

• Molecular Weight: 823.600 g/mol
• XLogP3: -5.100
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 22
• Rotatable Bond Count: 21
• Exact Mass: 823.141 Da
• Monoisotopic Mass: 823.141 Da
• Topological Polar Surface Area: 389.000 Ų
• Heavy Atom Count: 52
• Formal Charge: 0
• Complexity: 1400.000
• 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