2-Methyl-2'-deoxyadenosine - ≥95% , CAS No.110952-90-4

CAS: 110952-90-4 Cat. No.: M929735 PubChem CID: 11097451

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=NC(=C2C(=N1)N(C=N2)C3CC(C(O3)CO)O)N
• IUPAC Name: (2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
• InChIKey: KSUGGAKGOCLWPT-XLPZGREQSA-N
• INCHI: 1S/C11H15N5O3/c1-5-14-10(12)9-11(15-5)16(4-13-9)8-2-6(18)7(3-17)19-8/h4,6-8,17-18H,2-3H2,1H3,(H2,12,14,15)/t6-,7+,8+/m0/s1
• Isomeric SMILES: CC1=NC(=C2C(=N1)N(C=N2)[C@H]3C[C@@H]([C@H](O3)CO)O)N
• PubChem CID: 11097451

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class Purine nucleosides
      • Subclass Purine 2'-deoxyribonucleosides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Purine nucleosides
• Subclass: Purine 2'-deoxyribonucleosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Purine 2'-deoxyribonucleosides
• Alternative Parents: 6-aminopurines Aminopyrimidines and derivatives Primary aromatic amines N-substituted imidazoles Imidolactams Oxolanes Heteroaromatic compounds Secondary alcohols Oxacyclic compounds Azacyclic compounds Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine 2'-deoxyribonucleoside - 6-aminopurine - Imidazopyrimidine - Purine - Aminopyrimidine - N-substituted imidazole - Primary aromatic amine - Pyrimidine - Imidolactam - Heteroaromatic compound - Azole - Imidazole - Oxolane - Secondary alcohol - Oxacycle - Azacycle - Organoheterocyclic compound - Amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Primary alcohol - Primary amine - Organic oxygen compound - Alcohol - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as purine 2'-deoxyribonucleosides. These are compounds consisting of a purine linked to a ribose which lacks a hydroxyl group at position 2.
• 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: 265.270 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 265.117 Da
• Monoisotopic Mass: 265.117 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 333.000
• 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