7-(3-Hydroxy-propyl)-1,3-dimethyl-8-morpholin-4-ylmethyl-3,7-dihydro-purine-2,6-dione , CAS No.652062

CAS: 652062 Cat. No.: H1269185 Molecular Weight: 337.37

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CN3CCOCC3)CCCO
• IUPAC Name: 7-(3-hydroxypropyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione
• InChIKey: NWNCMKDGSYTYMZ-UHFFFAOYSA-N
• INCHI: 1S/C15H23N5O4/c1-17-13-12(14(22)18(2)15(17)23)20(4-3-7-21)11(16-13)10-19-5-8-24-9-6-19/h21H,3-10H2,1-2H3
• Molecular Weight: 337.37

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: Xanthines
• Alternative Parents: 6-oxopurines Alkaloids and derivatives Pyrimidones Aralkylamines N-substituted imidazoles Morpholines Vinylogous amides Heteroaromatic compounds Ureas Trialkylamines Lactams Oxacyclic compounds Alkanolamines Azacyclic compounds Dialkyl ethers Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Pyrimidone - Aralkylamine - Morpholine - N-substituted imidazole - Oxazinane - Pyrimidine - Vinylogous amide - Heteroaromatic compound - Azole - Imidazole - Urea - Tertiary aliphatic amine - Tertiary amine - Lactam - Oxacycle - Azacycle - Dialkyl ether - Alkanolamine - Ether - Organic oxide - Organic nitrogen compound - Alcohol - Organonitrogen compound - Organooxygen compound - Primary alcohol - Organic oxygen compound - Hydrocarbon derivative - Amine - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
• 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: 337.370 g/mol
• XLogP3: -1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 337.175 Da
• Monoisotopic Mass: 337.175 Da
• Topological Polar Surface Area: 91.100 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 484.000
• 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