SAMe-1,4-Butanedisulfonate - Moligand™,≥98% , CAS No.101020-79-5

CAS: 101020-79-5 Cat. No.: S770171 分子式: C₁₅H₂₃N₆O₅S·C₄H₁₀O₆S₂·1/2C₄H₈O₆S₂ 分子量: 725.79 EC番号: 600-154-4

GRADE & PURITY Moligand™, ≥98%

Synonyms

S-Adenosyl-L-methionine 1,4-butanedisulfonate | 5′-[[(3S)-3-Amino-3-carboxypropyl]methylsulfonio]-5′-deoxy-adenosine inner salt 1,4-butanedisulfonate | Adenosine | 5′-[[(3S)-3-amino-3-carboxypropyl]methylsulfonio]-5′-deoxy-, 1,4-butanedisulfonate (salt) |

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

概要

SAMe-1,4-Butanedisulfonate, is a methyl donor in the central nervous system. SAMe-1,4-Butanedisulfonate has antidepressant activity. SAMe-1,4-Butanedisulfonate can be used for research of CNS disorders.

Specifications

同義語

S-Adenosyl-L-methionine 1,4-butanedisulfonate | 5′-[[(3S)-3-Amino-3-carboxypropyl]methylsulfonio]-5′-deoxy-adenosine inner salt 1,4-butanedisulfonate | Adenosine | 5′-[[(3S)-3-amino-3-carboxypropyl]methylsulfonio]-5′-deoxy-, 1,4-butanedisulfonate (salt) |

仕様と純度

Moligand™,≥98%

生化学的・生理学的メカニズム

Endogenous compound occurring in the body that regulates numerous biochemical pathways; commonly involved in transmethylation, transsulfuration, and aminopropylation. S-Adenosyl-L-methionine (SAMe) is an endogenous compound occurring in the body that regu

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。

等級

Moligand™

純度

≥98%

名前と識別子

• カノニカル・スマイル: C[S+](CCC(C(=O)O)N)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O.C[S+](CCC(C(=O)O)N)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O.C(CCS(=O)(=O)O)CS(=O)(=O)O.C(CCS(=O)(=O)O)CS(=O)(=O)O.C(CCS(=O)(=O)[O-])CS(=O)(=O)[O-]
• IUPAC Name: [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;butane-1,4-disulfonate;butane-1,4-disulfonic acid
• InChIKey: QWARKYOPJRNOOU-RLUFNZFXSA-N
• INCHI: 1S/2C15H22N6O5S.3C4H10O6S2/c2*1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21;3*5-11(6,7)3-1-2-4-12(8,9)10/h2*5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);3*1-4H2,(H,5,6,7)(H,8,9,10)/t2*7-,8+,10+,11+,14+,27?;;;/m00.../s1
• 異性体SMILES: C[S+](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O.C[S+](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O.C(CCS(=O)(=O)O)CS(=O)(=O)O.C(CCS(=O)(=O)O)CS(=O)(=O)O.C(CCS(=O)(=O)[O-])CS(=O)(=O)[O-]
• 分子量: 725.79

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• 分類: 5'-deoxyribonucleosides
• Subclass: 5'-deoxy-5'-thionucleosides
• Intermediate Tree Nodes: Not available
• Direct Parent: 5'-deoxy-5'-thionucleosides
• Alternative Parents: Methionine and derivatives Glycosylamines L-alpha-amino acids 6-aminopurines Pentoses Aminopyrimidines and derivatives Thia fatty acids Hydroxy fatty acids N-substituted imidazoles Imidolactams Organosulfonic acids Sulfonyls Alkanesulfonic acids Heteroaromatic compounds Oxolanes 1,2-diols Amino acids Secondary alcohols Monocarboxylic acids and derivatives Carboxylic acids Oxacyclic compounds Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organic zwitterions
• Molecular Framework: Not available
• Substituents: 5'-deoxy-5'-thionucleoside - Methionine or derivatives - Glycosyl compound - N-glycosyl compound - 6-aminopurine - Alpha-amino acid - Alpha-amino acid or derivatives - Pentose monosaccharide - L-alpha-amino acid - Imidazopyrimidine - Purine - Aminopyrimidine - Hydroxy fatty acid - Thia fatty acid - Fatty acyl - Imidolactam - Monosaccharide - N-substituted imidazole - Pyrimidine - Heteroaromatic compound - Azole - Imidazole - Alkanesulfonic acid - Oxolane - Sulfonyl - Organosulfonic acid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Secondary alcohol - Amino acid or derivatives - Amino acid - 1,2-diol - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organosulfur compound - Organic oxide - Organic zwitterion - Organic oxygen compound - Organonitrogen compound - Alcohol - Amine - Primary aliphatic amine - Primary amine - Aromatic heteropolycyclic compound
• 説明: 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

化学的性質と物理的性質

• 感度: Moisture sensitive
• 分子量: 1451.600 g/mol
• Hydrogen Bond Donor Count: 14
• Hydrogen Bond Acceptor Count: 38
• Rotatable Bond Count: 27
• Exact Mass: 1450.25 Da
• Monoisotopic Mass: 1450.25 Da
• Topological Polar Surface Area: 749.000 Ų
• Heavy Atom Count: 90
• Formal Charge: 0
• Complexity: 1040.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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: 5

XLogP3