6-Aza uridine 5'-monophosphate - ≥95% , CAS No.2018-19-1

CAS: 2018-19-1 Cat. No.: A1331342 Peso molecular: 325.17 PubChem CID: 150959

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Propiedades del producto

• pKa: pKa: 1.86 (Predicted)
• Datos Ki: Orotidine phosphate decarboxylase: Ki= 64 nM (Saccharomyces cerevisiae S288c); Orotidine phosphate decarboxylase: Ki= 1 μM (Plasmodium falciparum); Orotidine 5′-phosphate decarboxylase: Ki= 12.4 μM (Methanobacterium thermoautotrophicum)

Nombres e identificadores

• Sonrisas canónicas: C1=NN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O
• IUPAC Name: [(2R,3S,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• InChIKey: LRVZOSYMNMNQFR-SHUUEZRQSA-N
• INCHI: 1S/C8H12N3O9P/c12-4-1-9-11(8(15)10-4)7-6(14)5(13)3(20-7)2-19-21(16,17)18/h1,3,5-7,13-14H,2H2,(H,10,12,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1
• Isómeros SMILES: C1=NN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
• PubChem CID: 150959
• Peso molecular: 325.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Monosaccharides
          • Level6 Pentoses
            • Level7 Pentose phosphates

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Monosaccharides - Pentoses
• Direct Parent: Pentose phosphates
• Alternative Parents: Glycosylamines Monosaccharide phosphates Monoalkyl phosphates 1,2,4-triazines Tetrahydrofurans Heteroaromatic compounds Secondary alcohols Lactams 1,2-diols Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pentose phosphate - Pentose-5-phosphate - Glycosyl compound - N-glycosyl compound - Monosaccharide phosphate - Monoalkyl phosphate - Organic phosphoric acid derivative - Phosphoric acid ester - 1,2,4-triazine - Triazine - Alkyl phosphate - Heteroaromatic compound - Tetrahydrofuran - Secondary alcohol - 1,2-diol - Lactam - Azacycle - Oxacycle - Organoheterocyclic compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Alcohol - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.
• 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

Propiedades químicas y físicas

• Índice de refracción: n20D1.81 (Predicted)
• Punto de ebullición (°C): 480° C (Predicted)
• Punto de fusión (°C): 90.27° C (Predicted)
• Peso molecular: 325.170 g/mol
• XLogP3: -3.800
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 4
• Exact Mass: 325.031 Da
• Monoisotopic Mass: 325.031 Da
• Topological Polar Surface Area: 178.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 519.000
• 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