SIBA - 10mM in DMSO , CAS No.35899-54-8

CAS: 35899-54-8 Cat. No.: S423616 Molecular Weight: 339.41 PubChem CID: 123674

GRADE & PURITY 10mM in DMSO

Synonyms

5'-ISOBUTYLTHIO-5'-DEOXYADENOSINE | CAS_35899-54-8 | 5'-deoxy-5'-S-isobutylthioadenosine | 5'-Deoxy-5'-isobutylthioadenosine | 5'-S-Isobutyl-5'-deoxyadenosine | AKOS030526790 | 5'-Deoxy-5'-S-isobutyladenosine | HY-18684 | (2R,3R,4S,5S)-2-(6-Amino-9H-purin

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Information

SIBA (5'-Isobutylthioadenosine, 5'-Deoxy-5'-isobutylthioadenosine) is a selective inhibitor of spermine synthase with IC50 of 8 μM.

Specifications

Synonyms

5'-ISOBUTYLTHIO-5'-DEOXYADENOSINE | CAS_35899-54-8 | 5'-deoxy-5'-S-isobutylthioadenosine | 5'-Deoxy-5'-isobutylthioadenosine | 5'-S-Isobutyl-5'-deoxyadenosine | AKOS030526790 | 5'-Deoxy-5'-S-isobutyladenosine | HY-18684 | (2R, 3R, 4S, 5S)-2-(6-Amino-9H-purin

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

SIBA (5'-Isobutylthioadenosine, 5'-Deoxy-5'-isobutylthioadenosine) is a selective inhibitor of spermine synthase with IC50 of 8 μM.

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Names and Identifiers

• Canonical Smiles: CC(C)CSCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
• IUPAC Name: (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(2-methylpropylsulfanylmethyl)oxolane-3,4-diol
• InChIKey: JDDUQGRUPLKDNT-IDTAVKCVSA-N
• INCHI: 1S/C14H21N5O3S/c1-7(2)3-23-4-8-10(20)11(21)14(22-8)19-6-18-9-12(15)16-5-17-13(9)19/h5-8,10-11,14,20-21H,3-4H2,1-2H3,(H2,15,16,17)/t8-,10-,11-,14-/m1/s1
• Isomeric SMILES: CC(C)CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
• PubChem CID: 123674
• Molecular Weight: 339.41

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 6-aminopurines Pentoses Aminopyrimidines and derivatives Imidolactams N-substituted imidazoles Tetrahydrofurans Heteroaromatic compounds 1,2-diols Secondary alcohols Dialkylthioethers Azacyclic compounds Sulfenyl compounds Oxacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Primary amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 5'-deoxy-5'-thionucleoside - Glycosyl compound - N-glycosyl compound - 6-aminopurine - Pentose monosaccharide - Imidazopyrimidine - Purine - Aminopyrimidine - Monosaccharide - N-substituted imidazole - Pyrimidine - Imidolactam - Azole - Tetrahydrofuran - Imidazole - Heteroaromatic compound - Secondary alcohol - 1,2-diol - Organoheterocyclic compound - Dialkylthioether - Sulfenyl compound - Thioether - Azacycle - Oxacycle - Organic oxygen compound - Alcohol - Hydrocarbon derivative - Organopnictogen compound - Amine - Primary amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - 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: 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

Associated Targets(Human)

MTAP Tchem S-methyl-5-thioadenosine phosphorylase (233 Activities)

Discover Target: MTAP

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Trichomonas vaginalis (2376 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 339.420 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 339.137 Da
• Monoisotopic Mass: 339.137 Da
• Topological Polar Surface Area: 145.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 405.000
• 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