5-Carboxymethyluridine - ≥95% , CAS No.20964-06-1

CAS: 20964-06-1 Cat. No.: C1341878 PubChem CID: 3080720

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(C(=O)NC(=O)N1C2C(C(C(O2)CO)O)O)CC(=O)O
• IUPAC Name: 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid
• InChIKey: FAWQJBLSWXIJLA-VPCXQMTMSA-N
• INCHI: 1S/C11H14N2O8/c14-3-5-7(17)8(18)10(21-5)13-2-4(1-6(15)16)9(19)12-11(13)20/h2,5,7-8,10,14,17-18H,1,3H2,(H,15,16)(H,12,19,20)/t5-,7-,8-,10-/m1/s1
• Isomeric SMILES: C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)CC(=O)O
• Alternate CAS: 20964-06-1
• PubChem CID: 3080720
• MeSH Entry Terms: 5-carboxymethyluridine

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 Pyrimidones Hydropyrimidines Vinylogous amides Tetrahydrofurans Heteroaromatic compounds Ureas Secondary alcohols Lactams Azacyclic compounds Oxacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Carbonyl compounds Primary alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine nucleoside - Glycosyl compound - N-glycosyl compound - Pentose monosaccharide - Pyrimidone - Hydropyrimidine - Monosaccharide - Pyrimidine - Vinylogous amide - Tetrahydrofuran - Heteroaromatic compound - Urea - Secondary alcohol - Lactam - Organoheterocyclic compound - Oxacycle - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Alcohol - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Primary alcohol - Organic oxide - Carbonyl group - 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: uridines

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: 302.240 g/mol
• XLogP3: -2.500
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 302.075 Da
• Monoisotopic Mass: 302.075 Da
• Topological Polar Surface Area: 157.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 504.000
• 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