8-Chloroadenosine 3',5'-cyclic-monophosphate - ≥85% , CAS No.323587

CAS: 323587 Cat. No.: C1245948 Molecular Weight: 363.65

GRADE & PURITY ≥85%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥85%

Storage

Room temperature

Shipped In

Normal

Purity

≥85%

Names and Identifiers

• Canonical Smiles: C1C2C(C(C(O2)N3C4=NC=NC(=C4N=C3Cl)N)O)OP(=O)(O1)O
• IUPAC Name: 6-(6-amino-8-chloropurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
• InChIKey: CLLFEJLEDNXZNR-UHFFFAOYSA-N
• INCHI: 1S/C10H11ClN5O6P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,17H,1H2,(H,18,19)(H2,12,13,14)
• Molecular Weight: 363.65

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class Purine nucleotides
      • Subclass Cyclic purine nucleotides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Purine nucleotides
• Subclass: Cyclic purine nucleotides
• Intermediate Tree Nodes: Not available
• Direct Parent: 3',5'-cyclic purine nucleotides
• Alternative Parents: Pentose phosphates Glycosylamines 6-aminopurines Monosaccharide phosphates Aminopyrimidines and derivatives Aryl chlorides Imidolactams N-substituted imidazoles Organic phosphoric acids and derivatives Tetrahydrofurans Heteroaromatic compounds Secondary alcohols Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Primary amines Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3',5'-cyclic purine ribonucleotide - Pentose phosphate - Glycosyl compound - N-glycosyl compound - 6-aminopurine - Monosaccharide phosphate - Imidazopyrimidine - Purine - Aminopyrimidine - Aryl chloride - Aryl halide - Monosaccharide - N-substituted imidazole - Organic phosphoric acid derivative - Pyrimidine - Imidolactam - Tetrahydrofuran - Azole - Imidazole - Heteroaromatic compound - Secondary alcohol - Organoheterocyclic compound - Azacycle - Oxacycle - Organic nitrogen compound - Alcohol - Amine - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organic oxygen compound - Organopnictogen compound - Primary amine - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 3',5'-cyclic purine nucleotides. These are purine nucleotides in which the oxygen atoms linked to the C3 and C5 carbon atoms of the ribose moiety are both bonded the same phosphorus atom of the phosphate 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

Chemical and Physical Properties

• Molecular Weight: 363.650 g/mol
• XLogP3: -1.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 1
• Exact Mass: 363.014 Da
• Monoisotopic Mass: 363.014 Da
• Topological Polar Surface Area: 155.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 532.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1