1,N(6)-Ethenodeoxyadenosine monophosphate - ≥97% , CAS No.60508-81-8

CAS: 60508-81-8 Cat. No.: N959678 Peso molecular: 355.240

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN4C3=NC=C4)COP(=O)(O)O)O
• IUPAC Name: [(2R,3S,5R)-3-hydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methyl dihydrogen phosphate
• InChIKey: CACCSKNYAUKFAV-DJLDLDEBSA-N
• INCHI: 1S/C12H14N5O6P/c18-7-3-9(23-8(7)4-22-24(19,20)21)17-6-14-10-11-13-1-2-16(11)5-15-12(10)17/h1-2,5-9,18H,3-4H2,(H2,19,20,21)/t7-,8+,9+/m0/s1
• Peso molecular: 355.240

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Purines and purine derivatives
• Alternative Parents: Monoalkyl phosphates Pyrimidines and pyrimidine derivatives N-substituted imidazoles Tetrahydrofurans Heteroaromatic compounds Secondary alcohols Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine - Monoalkyl phosphate - Alkyl phosphate - Pyrimidine - Phosphoric acid ester - Organic phosphoric acid derivative - N-substituted imidazole - Heteroaromatic compound - Tetrahydrofuran - Imidazole - Azole - Secondary alcohol - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Alcohol - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring.
• External Descriptors: N-glycosyl compound - 2-deoxyribose phosphate - imidazopurine

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

Propiedades químicas y físicas

• Peso molecular: 355.240 g/mol
• XLogP3: -1.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 355.068 Da
• Monoisotopic Mass: 355.068 Da
• Topological Polar Surface Area: 144.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 522.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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