2-(n-Propylthio)adenosine - ≥97% , CAS No.31528-53-7

CAS: 31528-53-7 Cat. No.: N997435 Summenformel: C₁₃H₁₉N₅O₄S Molekulargewicht: 341.39 PubChem CID: 10807167

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Reinheit

≥97%

Namen und Kennungen

Kanonisches Lächeln

CCCSC1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N

IUPAC Name

(2R,3R,4S,5R)-2-(6-amino-2-propylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

InChIKey

RZECJIGAYNYQAD-WOUKDFQISA-N

INCHI

1S/C13H19N5O4S/c1-2-3-23-13-16-10(14)7-11(17-13)18(5-15-7)12-9(21)8(20)6(4-19)22-12/h5-6,8-9,12,19-21H,2-4H2,1H3,(H2,14,16,17)/t6-,8-,9-,12-/m1/s1

Isomere SMILES

CCCSC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N

PubChem CID

10807167

Molekulargewicht

341.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Klasse Purine nucleosides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Klasse: Purine nucleosides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Purine nucleosides
• Alternative Parents: Glycosylamines 6-aminopurines Pentoses Alkylarylthioethers Aminopyrimidines and derivatives Imidolactams N-substituted imidazoles Heteroaromatic compounds Oxolanes Secondary alcohols Sulfenyl compounds Azacyclic compounds Oxacyclic compounds Hydrocarbon derivatives Primary alcohols Primary amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine nucleoside - Glycosyl compound - N-glycosyl compound - 6-aminopurine - Pentose monosaccharide - Imidazopyrimidine - Purine - Aryl thioether - Aminopyrimidine - Alkylarylthioether - Monosaccharide - N-substituted imidazole - Imidolactam - Pyrimidine - Azole - Heteroaromatic compound - Imidazole - Oxolane - Secondary alcohol - Sulfenyl compound - Thioether - Oxacycle - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Amine - Alcohol - Hydrocarbon derivative - Organic nitrogen compound - Primary alcohol - Primary amine - Organosulfur compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as purine nucleosides. These are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.
• External Descriptors: Not available

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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 341.390 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 341.116 Da
• Monoisotopic Mass: 341.116 Da
• Topological Polar Surface Area: 165.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 409.000
• 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