3,N(4)-Ethenodeoxycytidine - ≥95% , CAS No.68498-26-0

CAS: 68498-26-0 Cat. No.: N976551 Molecular Weight: 251.24 PubChem CID: 107769

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C(C(OC1N2C=CC3=NC=CN3C2=O)CO)O
• IUPAC Name: 6-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[1,2-c]pyrimidin-5-one
• InChIKey: UFLBVEMEAYZXKY-QXFUBDJGSA-N
• INCHI: 1S/C11H13N3O4/c15-6-8-7(16)5-10(18-8)14-3-1-9-12-2-4-13(9)11(14)17/h1-4,7-8,10,15-16H,5-6H2/t7-,8+,10+/m0/s1
• Isomeric SMILES: C1[C@@H]([C@H](O[C@H]1N2C=CC3=NC=CN3C2=O)CO)O
• PubChem CID: 107769
• Molecular Weight: 251.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazopyrimidines
• Alternative Parents: Pyrimidones N-substituted imidazoles Tetrahydrofurans Heteroaromatic compounds Ureas Secondary alcohols Oxacyclic compounds Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazopyrimidine - Imidazopyrimidinone - Pyrimidone - Pyrimidine - N-substituted imidazole - Heteroaromatic compound - Tetrahydrofuran - Imidazole - Azole - Urea - Secondary alcohol - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as imidazopyrimidines. These are organic polycyclic compounds containing an imidazole ring fused to a pyrimidine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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: 251.240 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 251.091 Da
• Monoisotopic Mass: 251.091 Da
• Topological Polar Surface Area: 87.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 375.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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