S-(5′-Adenosyl)-3-thiopropylamine - ≥98%(HPLC) , CAS No.53186-57-5

CAS: 53186-57-5 Cat. No.: S769225 Molecular Weight: 340.4 EC Number: 632-580-1 PubChem CID: 171251

GRADE & PURITY ≥98%(HPLC)

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%(HPLC)

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CSCCCN)O)O)N
• IUPAC Name: (2S,3S,4R,5R)-2-(3-aminopropylsulfanylmethyl)-5-(6-aminopurin-9-yl)oxolane-3,4-diol
• InChIKey: FUSRAALGPJJIRO-QYVSTXNMSA-N
• INCHI: 1S/C13H20N6O3S/c14-2-1-3-23-4-7-9(20)10(21)13(22-7)19-6-18-8-11(15)16-5-17-12(8)19/h5-7,9-10,13,20-21H,1-4,14H2,(H2,15,16,17)/t7-,9-,10-,13-/m1/s1
• Isomeric SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCCCN)O)O)N
• WGK Germany: 3
• PubChem CID: 171251
• Molecular Weight: 340.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class 5'-deoxyribonucleosides
      • Subclass 5'-deoxy-5'-thionucleosides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: 5'-deoxyribonucleosides
• Subclass: 5'-deoxy-5'-thionucleosides
• Intermediate Tree Nodes: Not available
• Direct Parent: 5'-deoxy-5'-thionucleosides
• Alternative Parents: Glycosylamines Pentoses 6-aminopurines Aminopyrimidines and derivatives N-substituted imidazoles Imidolactams Tetrahydrofurans Heteroaromatic compounds 1,2-diols Secondary alcohols Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Dialkylthioethers Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 5'-deoxy-5'-thionucleoside - Glycosyl compound - N-glycosyl compound - Pentose monosaccharide - 6-aminopurine - Purine - Imidazopyrimidine - Aminopyrimidine - Pyrimidine - N-substituted imidazole - Imidolactam - Monosaccharide - Azole - Heteroaromatic compound - Imidazole - Tetrahydrofuran - 1,2-diol - Secondary alcohol - Oxacycle - Azacycle - Organoheterocyclic compound - Dialkylthioether - Sulfenyl compound - Thioether - Primary aliphatic amine - Amine - Alcohol - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Primary amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 5'-deoxy-5'-thionucleosides. These are 5'-deoxyribonucleosides in which the ribose is thio-substituted at the 5'position by a S-alkyl group.
• External Descriptors: primary amino compound - organic sulfide - thioadenosine

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: 340.400 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 340.132 Da
• Monoisotopic Mass: 340.132 Da
• Topological Polar Surface Area: 171.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 395.000
• 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