2,4-Dithiouridine - ≥98% , CAS No.13239-96-8

CAS: 13239-96-8 Cat. No.: D1046789 PubChem CID: 21627889

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CN(C(=S)NC1=S)C2C(C(C(O2)CO)O)O
• IUPAC Name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dithione
• InChIKey: OKYRYFXQZRFDQL-XVFCMESISA-N
• INCHI: 1S/C9H12N2O4S2/c12-3-4-6(13)7(14)8(15-4)11-2-1-5(16)10-9(11)17/h1-2,4,6-8,12-14H,3H2,(H,10,16,17)/t4-,6-,7-,8-/m1/s1
• Isomeric SMILES: C1=CN(C(=S)NC1=S)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
• Alternate CAS: 13239-96-8
• PubChem CID: 21627889
• MeSH Entry Terms: 2,4-dithiouridine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class Pyrimidine nucleosides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Pyrimidine nucleosides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidine nucleosides
• Alternative Parents: Glycosylamines Pentoses Pyrimidinethiones 2-Thiopyrimidines Hydropyrimidines Thiolactams Oxolanes Heteroaromatic compounds Thioureas Secondary alcohols Oxacyclic compounds Azacyclic compounds Primary alcohols Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine nucleoside - Glycosyl compound - N-glycosyl compound - Pentose monosaccharide - 2-thiopyrimidine - Thiopyrimidine - Pyrimidinethione - Hydropyrimidine - Monosaccharide - Pyrimidine - Heteroaromatic compound - Oxolane - Thiolactam - Thiourea - Secondary alcohol - Oxacycle - Azacycle - Organoheterocyclic compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Primary alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidine nucleosides. These are compounds comprising a pyrimidine base attached to a ribosyl or deoxyribosyl 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: 276.300 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 276.024 Da
• Monoisotopic Mass: 276.024 Da
• Topological Polar Surface Area: 149.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 376.000
• 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