1-(beta-D-Ribofuranosyl)-2-thio-uracil-5'-phosphate - ≥95% , CAS No.29123-25-9

CAS: 29123-25-9 Cat. No.: B1007246 Molecular Weight: 340.25 PubChem CID: 3081495

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CN(C(=S)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O
• IUPAC Name: [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
• InChIKey: OEUXFECIJDETRF-XVFCMESISA-N
• INCHI: 1S/C9H13N2O8PS/c12-5-1-2-11(9(21)10-5)8-7(14)6(13)4(19-8)3-18-20(15,16)17/h1-2,4,6-8,13-14H,3H2,(H,10,12,21)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1
• Isomeric SMILES: C1=CN(C(=S)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
• PubChem CID: 3081495
• Molecular Weight: 340.25

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Pyrimidine nucleotides
• Subclass: Pyrimidine ribonucleotides
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidine ribonucleoside monophosphates
• Alternative Parents: Pentose phosphates Glycosylamines Monosaccharide phosphates Pyrimidones Pyrimidinethiones Monoalkyl phosphates 2-Thiopyrimidines Hydropyrimidines Vinylogous amides Heteroaromatic compounds Oxolanes Thioureas Secondary alcohols 1,2-diols Lactams Azacyclic compounds Oxacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine ribonucleoside monophosphate - Pentose phosphate - Pentose-5-phosphate - Glycosyl compound - N-glycosyl compound - Monosaccharide phosphate - Pentose monosaccharide - 2-thiopyrimidine - Thiopyrimidine - Pyrimidinethione - Pyrimidone - Monoalkyl phosphate - Hydropyrimidine - Monosaccharide - Organic phosphoric acid derivative - Phosphoric acid ester - Pyrimidine - Alkyl phosphate - Heteroaromatic compound - Vinylogous amide - Oxolane - 1,2-diol - Thiourea - Secondary alcohol - Lactam - Azacycle - Oxacycle - Organoheterocyclic compound - Alcohol - Organic oxide - Organosulfur compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidine ribonucleoside monophosphates. These are pyrimidine ribobucleotides with monophosphate group linked to the ribose moiety.
• External Descriptors: thiouridine - uridine 5'-phosphate

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: 340.250 g/mol
• XLogP3: -3.000
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 340.013 Da
• Monoisotopic Mass: 340.013 Da
• Topological Polar Surface Area: 181.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 522.000
• 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