Adenosine, 5'-phosphoric acid , CAS No.621

CAS: 621 Cat. No.: A1352401 분자식: C₁₀H₁₄N₅O₆P 분자량: 331.22

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Specifications

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이름과 식별자

• 정식 스마일: C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O
• IUPAC Name: [5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
• InChIKey: KHWCHTKSEGGWEX-UHFFFAOYSA-N
• INCHI: 1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)
• 분자량: 331.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • 분류 Purine nucleotides
      • Subclass Purine deoxyribonucleotides
        • Level5 Purine deoxyribonucleoside monophosphates
          • Level6 Purine 2'-deoxyribonucleoside monophosphates

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• 분류: Purine nucleotides
• Subclass: Purine deoxyribonucleotides
• Intermediate Tree Nodes: Purine deoxyribonucleoside monophosphates
• Direct Parent: Purine 2'-deoxyribonucleoside monophosphates
• Alternative Parents: 6-aminopurines Monoalkyl phosphates Aminopyrimidines and derivatives N-substituted imidazoles Imidolactams Tetrahydrofurans Heteroaromatic compounds Secondary alcohols Oxacyclic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine 2'-deoxyribonucleoside monophosphate - 6-aminopurine - Imidazopyrimidine - Purine - Aminopyrimidine - Monoalkyl phosphate - N-substituted imidazole - Organic phosphoric acid derivative - Phosphoric acid ester - Pyrimidine - Imidolactam - Alkyl phosphate - Azole - Imidazole - Heteroaromatic compound - Tetrahydrofuran - Secondary alcohol - Azacycle - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Alcohol - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as purine 2'-deoxyribonucleoside monophosphates. These are purine nucleotides with monophosphate group linked to the ribose moiety lacking 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

화학 및 물리적 특성

• 분자량: 331.220 g/mol
• XLogP3: -2.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 4
• Exact Mass: 331.068 Da
• Monoisotopic Mass: 331.068 Da
• Topological Polar Surface Area: 166.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 452.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1