N2-Isobutyryl-2′-deoxyguanosine - ≥98% , CAS No.68892-42-2

CAS: 68892-42-2 Cat. No.: I119475 Molecular Weight: 337.33 Beilstein Registry Number: 4561317

GRADE & PURITY ≥98%

Synonyms

n-isobutyryl-2'-deoxyguanosine | 2-N-isobutyryldeoxyguanosine | N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide | AKOS015837632 | AKOS024285522 | SCHEMBL264545 | N2-Isobutyryl-2'-deoxyguanosine | N2-Isobut

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

n-isobutyryl-2'-deoxyguanosine | 2-N-isobutyryldeoxyguanosine | N-[9-[(2R, 4S, 5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide | AKOS015837632 | AKOS024285522 | SCHEMBL264545 | N2-Isobutyryl-2'-deoxyguanosine | N2-Isobut

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504773273
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773273
• Canonical Smiles: CC(C)C(=O)NC1=NC2=C(C(=O)N1)N=CN2C3CC(C(O3)CO)O
• IUPAC Name: N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• InChIKey: SIDXEQFMTMICKG-DJLDLDEBSA-N
• INCHI: 1S/C14H19N5O5/c1-6(2)12(22)17-14-16-11-10(13(23)18-14)15-5-19(11)9-3-7(21)8(4-20)24-9/h5-9,20-21H,3-4H2,1-2H3,(H2,16,17,18,22,23)/t7-,8+,9+/m0/s1
• Isomeric SMILES: CC(C)C(=O)NC1=NC2=C(C(=O)N1)N=CN2[C@H]3C[C@@H]([C@H](O3)CO)O
• WGK Germany: 3
• Molecular Weight: 337.33
• Beilstein: 4561317
• Reaxy-Rn: 50115661
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=50115661&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class Purine nucleosides
      • Subclass Purine 2'-deoxyribonucleosides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Purine nucleosides
• Subclass: Purine 2'-deoxyribonucleosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Purine 2'-deoxyribonucleosides
• Alternative Parents: 6-oxopurines Hypoxanthines N-arylamides Pyrimidones N-substituted imidazoles Vinylogous amides Tetrahydrofurans Heteroaromatic compounds Secondary carboxylic acid amides Secondary alcohols Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Carbonyl compounds Organopnictogen compounds Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine 2'-deoxyribonucleoside - 6-oxopurine - Hypoxanthine - Imidazopyrimidine - Purine - N-arylamide - Pyrimidone - N-substituted imidazole - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Tetrahydrofuran - Vinylogous amide - Secondary carboxylic acid amide - Secondary alcohol - Carboxamide group - Azacycle - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Alcohol - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Primary alcohol - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as purine 2'-deoxyribonucleosides. These are compounds consisting of a purine linked to a ribose which lacks a hydroxyl group at position 2.
• 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

• Sensitivity: Heat Sensitive
• Melt Point(°C): ≥300°C
• Molecular Weight: 337.330 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 337.139 Da
• Monoisotopic Mass: 337.139 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 554.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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