5'-Adenylic acid, 8-chloro- - ≥98% , CAS No.37676-40-7

CAS: 37676-40-7 Cat. No.: A1247705 PubChem CID: 10045406

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=NC(=C2C(=N1)N(C(=N2)Cl)C3C(C(C(O3)COP(=O)(O)O)O)O)N
• IUPAC Name: [(2R,3S,4R,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• InChIKey: DMKPWSUIRIENJW-UUOKFMHZSA-N
• INCHI: 1S/C10H13ClN5O7P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,13,14)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1
• Isomeric SMILES: C1=NC(=C2C(=N1)N(C(=N2)Cl)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
• Alternate CAS: 37676-40-7
• PubChem CID: 10045406

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Purine nucleotides
• Subclass: Purine ribonucleotides
• Intermediate Tree Nodes: Not available
• Direct Parent: Purine ribonucleoside monophosphates
• Alternative Parents: Pentose phosphates Glycosylamines 6-aminopurines Monosaccharide phosphates Aminopyrimidines and derivatives Monoalkyl phosphates Aryl chlorides N-substituted imidazoles Imidolactams Oxolanes Heteroaromatic compounds Secondary alcohols 1,2-diols Oxacyclic compounds Azacyclic compounds Organic oxides Organochlorides Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine ribonucleoside monophosphate - Pentose phosphate - Pentose-5-phosphate - Glycosyl compound - N-glycosyl compound - 6-aminopurine - Monosaccharide phosphate - Pentose monosaccharide - Imidazopyrimidine - Purine - Aminopyrimidine - Monoalkyl phosphate - Aryl chloride - Aryl halide - Monosaccharide - N-substituted imidazole - Organic phosphoric acid derivative - Imidolactam - Phosphoric acid ester - Alkyl phosphate - Pyrimidine - Azole - Oxolane - Imidazole - Heteroaromatic compound - Secondary alcohol - 1,2-diol - Organoheterocyclic compound - Azacycle - Oxacycle - Organooxygen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Amine - Organohalogen compound - Organic oxygen compound - Organochloride - Primary amine - Organic nitrogen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.
• 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: 381.670 g/mol
• XLogP3: -2.600
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 4
• Exact Mass: 381.024 Da
• Monoisotopic Mass: 381.024 Da
• Topological Polar Surface Area: 186.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 514.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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