β-Pyrazofurin Trifluoroacetic Acid Salt , CAS No.30868-30-5

CAS: 30868-30-5 Cat. No.: P334882 Molecular Weight: 259.22 PubChem CID: 135413551

Synonyms

3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1H-pyrazole-5-carboxamide | 4-hydroxy-3-beta-D-ribofuranosylpyrazole- 5-carboxamide | HY-122502 | Pyrazofurin [USAN] | (S)-2-(tert-butoxycarbonylamino)-3-(4-nitrophenyl)propanoic acid

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

3-[(2S, 3R, 4S, 5R)-3, 4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1H-pyrazole-5-carboxamide | 4-hydroxy-3-beta-D-ribofuranosylpyrazole- 5-carboxamide | HY-122502 | Pyrazofurin [USAN] | (S)-2-(tert-butoxycarbonylamino)-3-(4-nitrophenyl)propanoic acid

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: C(C1C(C(C(O1)C2=NNC(=C2O)C(=O)N)O)O)O
• IUPAC Name: 3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1H-pyrazole-5-carboxamide
• InChIKey: XESARGFCSKSFID-FLLFQEBCSA-N
• INCHI: 1S/C9H13N3O6/c10-9(17)4-6(15)3(11-12-4)8-7(16)5(14)2(1-13)18-8/h2,5,7-8,13-16H,1H2,(H2,10,17)(H,11,12)/t2-,5-,7-,8+/m1/s1
• Isomeric SMILES: C([C@@H]1[C@H]([C@H]([C@@H](O1)C2=NNC(=C2O)C(=O)N)O)O)O
• PubChem CID: 135413551
• Molecular Weight: 259.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class Nucleoside and nucleotide analogues
      • Subclass 3-ribofuranosylpyrazoles

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Nucleoside and nucleotide analogues
• Subclass: 3-ribofuranosylpyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-ribofuranosylpyrazoles
• Alternative Parents: C-glycosyl compounds Pentoses 2-heteroaryl carboxamides Pyrazole-5-carboxamides Vinylogous acids Tetrahydrofurans Heteroaromatic compounds Secondary alcohols Primary carboxylic acid amides Dialkyl ethers Azacyclic compounds Oxacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Primary alcohols Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-ribofuranosylpyrazole - C-glycosyl compound - Glycosyl compound - Pentose monosaccharide - 2-heteroaryl carboxamide - Pyrazole-5-carboxamide - Monosaccharide - Azole - Heteroaromatic compound - Pyrazole - Vinylogous acid - Tetrahydrofuran - Carboxamide group - Primary carboxylic acid amide - Secondary alcohol - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Primary alcohol - Organopnictogen compound - Alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-ribofuranosylpyrazoles. These are nucleoside and nucleotide analogs with a structure that consists of a pyrazole ring system which is N-substituted at the 3-position with a ribose moiety. Nucleotide analogues contain a phosphate group linked to the C5 carbon atom of the furanose.
• 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

Associated Targets(Human)

UMPS Tclin Uridine 5'-monophosphate synthase (1 Activities)

Discover Target: UMPS

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

MAOA Tclin Monoamine oxidase A (11911 Activities)

Discover Target: MAOA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

UMPS Tclin Uridine 5'-monophosphate synthase (20 Activities)

Discover Target: UMPS

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

pyrF Orotidine 5'-phosphate decarboxylase (39 Activities)

Discover Target: pyrF

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO, and water.
• Melt Point(°C): >102° C (Subl)
• Molecular Weight: 259.220 g/mol
• XLogP3: -2.200
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 259.08 Da
• Monoisotopic Mass: 259.08 Da
• Topological Polar Surface Area: 162.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 329.000
• 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