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

CAS: 2018-19-1 Cat. No.: A1331342 Molecular Weight: 325.17 PubChem CID: 150959

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Product Properties

• pKa: pKa: 1.86 (Predicted)
• Ki Data: 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)

Names and Identifiers

• Canonical Smiles: 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
• Isomeric 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
• Molecular Weight: 325.17

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Refractive Index: n20D1.81 (Predicted)
• Boil Point(°C): 480° C (Predicted)
• Melt Point(°C): 90.27° C (Predicted)
• Molecular Weight: 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