9-(3-Hydroxypropoxy)guanine - ≥98% , CAS No.114778-60-8

CAS: 114778-60-8 Cat. No.: H1335870 PubChem CID: 135409371

QUALITÄT & REINHEIT ≥98%

Storage

Room temperature

Shipped In

Normal

Spezifikationen

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Aktionsart

INHIBITOR

Reinheit

≥98%

Namen und Kennungen

Kanonisches Lächeln

C1=NC2=C(N1OCCCO)N=C(NC2=O)N

IUPAC Name

2-amino-9-(3-hydroxypropoxy)-1H-purin-6-one

InChIKey

UWCACOXRVYDNEE-UHFFFAOYSA-N

INCHI

1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-4-13(6)16-3-1-2-14/h4,14H,1-3H2,(H3,9,11,12,15)

Isomere SMILES

C1=NC2=C(N1OCCCO)N=C(NC2=O)N

Alternative CAS-Nummer

114778-60-8

PubChem CID

135409371

MeSH-Eintrag

9-(3-hydroxypropoxy)guanine;BRL 44385;BRL-44385

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Imidazopyrimidines
      • Subclass Purines and purine derivatives
        • Ebene5 Purinones
          • Ebene6 Hypoxanthines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Purinones
• Direct Parent: Hypoxanthines
• Alternative Parents: 6-oxopurines Pyrimidones Aminopyrimidines and derivatives N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Azacyclic compounds Primary amines Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-oxopurine - Hypoxanthine - Aminopyrimidine - Pyrimidone - Pyrimidine - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Vinylogous amide - Azacycle - Organooxygen compound - Organonitrogen compound - Primary amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Alcohol - Primary alcohol - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as hypoxanthines. These are compounds containing the purine derivative 1H-purin-6(9H)-one. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 225.200 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 225.086 Da
• Monoisotopic Mass: 225.086 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 308.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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