2',3'-O-(1-Methylethylidene)cytidine - ≥98% , CAS No.362-42-5

CAS: 362-42-5 Cat. No.: O301474 Molecular Weight: 283.28

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488198539
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198539
• Canonical Smiles: CC1(OC2C(OC(C2O1)N3C=CC(=NC3=O)N)CO)C
• IUPAC Name: 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrimidin-2-one
• InChIKey: UBGDNZQSYVIVHU-PEBGCTIMSA-N
• INCHI: 1S/C12H17N3O5/c1-12(2)19-8-6(5-16)18-10(9(8)20-12)15-4-3-7(13)14-11(15)17/h3-4,6,8-10,16H,5H2,1-2H3,(H2,13,14,17)/t6-,8-,9-,10-/m1/s1
• Isomeric SMILES: CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=CC(=NC3=O)N)CO)C
• Molecular Weight: 283.28
• Reaxy-Rn: 39578783
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=39578783&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidones
• Alternative Parents: Ketals Aminopyrimidines and derivatives Monosaccharides Imidolactams Hydropyrimidines Tetrahydrofurans Heteroaromatic compounds 1,3-dioxolanes Oxacyclic compounds Azacyclic compounds Primary amines Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Ketal - Pyrimidone - Aminopyrimidine - Imidolactam - Monosaccharide - Hydropyrimidine - Heteroaromatic compound - Tetrahydrofuran - Meta-dioxolane - Oxacycle - Azacycle - Acetal - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Primary alcohol - Organooxygen compound - Organonitrogen compound - Amine - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. 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: 283.280 g/mol
• XLogP3: -1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 283.117 Da
• Monoisotopic Mass: 283.117 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 489.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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