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

CAS: 101020-79-5 Cat. No.: S770171 분자식: C₁₅H₂₃N₆O₅S·C₄H₁₀O₆S₂·1/2C₄H₈O₆S₂ 분자량: 725.79 EC 번호: 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

개요

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

동의어

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) |

사양 및 순도

Moligand™,≥98%

생화학 및 생리적 메커니즘

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

보관 조건

Store at -20°C,Argon charged

배송

Ice chest + Ice pads

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등급

Moligand™

순수함

≥98%

이름과 식별자

• 정식 스마일: 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
• 이성체 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-]
• 분자량: 725.79

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 감도: Moisture sensitive
• 분자량: 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