1-(2-Amino-7H-purin-6-YL)-1-methyl-pyrrolidinium chloride - ≥95% , CAS No.680622-68-8

CAS: 680622-68-8 Cat. No.: A1056233 Molecular Weight: 254.72 PubChem CID: 45038151

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C[N+]1(CCCC1)C2=NC(=NC3=C2NC=N3)N.[Cl-]
• IUPAC Name: 6-(1-methylpyrrolidin-1-ium-1-yl)-7H-purin-2-amine;chloride
• InChIKey: LFEKOSLZZLUSLY-UHFFFAOYSA-M
• INCHI: 1S/C10H15N6.ClH/c1-16(4-2-3-5-16)9-7-8(13-6-12-7)14-10(11)15-9;/h6H,2-5H2,1H3,(H3,11,12,13,14,15);1H/q+1;/p-1
• Isomeric SMILES: C[N+]1(CCCC1)C2=NC(=NC3=C2NC=N3)N.[Cl-]
• PubChem CID: 45038151
• Molecular Weight: 254.72

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 6-aminopurines
• Alternative Parents: Aminopyrimidines and derivatives N-alkylpyrrolidines Imidazoles Heteroaromatic compounds Azacyclic compounds Primary amines Organic zwitterions Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-aminopurine - Aminopyrimidine - Pyrimidine - N-alkylpyrrolidine - Azole - Imidazole - Heteroaromatic compound - Pyrrolidine - Azacycle - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Organic nitrogen compound - Organic zwitterion - Organic salt - Organic chloride salt - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
• 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

Chemical and Physical Properties

• Molecular Weight: 254.720 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 254.105 Da
• Monoisotopic Mass: 254.105 Da
• Topological Polar Surface Area: 80.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 264.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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: 2

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