3,7-Dihydro-3,7-dimethyl-6-[(5-oxohexyl)oxy]-2H-purin-2-one - ≥98% , CAS No.93079-86-8

CAS: 93079-86-8 Cat. No.: D358213 Molecular Weight: 278.31

GRADE & PURITY ≥98%

Synonyms

3,7-dimethyl-6-(5-oxohexoxy)purin-2-one | 2h-purin-2-one | DTXSID40705789 | 3,7-Dihydro-3,7-dimethyl-6-((5-oxohexyl)oxy)-2H-purin-2-one | 3,7-Dimethyl-6-(5-oxohexyloxy)-3,7-dihydro-2H-purin-2-one | 3,7-Dimethyl-6-((5-oxohexyl)oxy)-3,7-dihydro-2H-purin-2-o

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

3,7-Dihydro-3,7-dimethyl-6-[(5-oxohexyl)oxy]-2H-purin-2-one is a byproduct of Pentoxifylline synthesis.

Specifications

Synonyms

3, 7-dimethyl-6-(5-oxohexoxy)purin-2-one | 2h-purin-2-one | DTXSID40705789 | 3, 7-Dihydro-3, 7-dimethyl-6-((5-oxohexyl)oxy)-2H-purin-2-one | 3, 7-Dimethyl-6-(5-oxohexyloxy)-3, 7-dihydro-2H-purin-2-one | 3, 7-Dimethyl-6-((5-oxohexyl)oxy)-3, 7-dihydro-2H-purin-2-o

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504771290
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771290
• Canonical Smiles: CC(=O)CCCCOC1=NC(=O)N(C2=C1N(C=N2)C)C
• IUPAC Name: 3,7-dimethyl-6-(5-oxohexoxy)purin-2-one
• InChIKey: AVWIQTQAJMTMIH-UHFFFAOYSA-N
• INCHI: 1S/C13H18N4O3/c1-9(18)6-4-5-7-20-12-10-11(14-8-16(10)2)17(3)13(19)15-12/h8H,4-7H2,1-3H3
• Isomeric SMILES: CC(=O)CCCCOC1=NC(=O)N(C2=C1N(C=N2)C)C
• Molecular Weight: 278.31
• Reaxy-Rn: 5598604
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5598604&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Purinones
• Alternative Parents: Pyrimidones Alkyl aryl ethers N-substituted imidazoles Heteroaromatic compounds Ketones Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purinone - Alkyl aryl ether - Pyrimidone - N-substituted imidazole - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Ketone - Ether - Azacycle - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as purinones. These are purines in which the purine moiety bears a C=O group. 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

Chemical and Physical Properties

• Solubility: Chloroform (Slightly), Dichloromethane (Slightly), Methanol (Slightly)
• Melt Point(°C): 189-192° C
• Molecular Weight: 278.310 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 278.138 Da
• Monoisotopic Mass: 278.138 Da
• Topological Polar Surface Area: 76.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 424.000
• 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