3-Deazaguanosine - ≥95% , CAS No.56039-11-3

CAS: 56039-11-3 Cat. No.: D990239 Molecular Weight: 282.25 PubChem CID: 124316

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(NC(=O)C2=C1N(C=N2)C3C(C(C(O3)CO)O)O)N
• IUPAC Name: 6-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-imidazo[4,5-c]pyridin-4-one
• InChIKey: JJXPEDPBLSOWRJ-MGUDNFKCSA-N
• INCHI: 1S/C11H14N4O5/c12-6-1-4-7(10(19)14-6)13-3-15(4)11-9(18)8(17)5(2-16)20-11/h1,3,5,8-9,11,16-18H,2H2,(H3,12,14,19)/t5-,8-,9-,11-/m1/s1
• Isomeric SMILES: C1=C(NC(=O)C2=C1N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
• PubChem CID: 124316
• Molecular Weight: 282.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class Imidazole[4,5-c]pyridine ribonucleosides and ribonucleotides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Imidazole[4,5-c]pyridine ribonucleosides and ribonucleotides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazole[4,5-c]pyridine ribonucleosides and ribonucleotides
• Alternative Parents: Glycosylamines Pentoses Imidazopyridinones Imidazo-[4,5-c]pyridines Pyridinones Aminopyridines and derivatives N-substituted imidazoles Vinylogous amides Tetrahydrofurans Heteroaromatic compounds Secondary alcohols Lactams Azacyclic compounds Oxacyclic compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds Primary alcohols Primary amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazole[4,5-c]pyridine ribonucleoside,ribonucleotide or analogue - Glycosyl compound - N-glycosyl compound - Pentose monosaccharide - Imidazopyridinone - Imidazopyridine - Imidazo-[4,5-c]pyridine - Aminopyridine - Pyridinone - N-substituted imidazole - Monosaccharide - Pyridine - Azole - Imidazole - Tetrahydrofuran - Vinylogous amide - Heteroaromatic compound - Secondary alcohol - Lactam - Oxacycle - Azacycle - Organoheterocyclic compound - Primary amine - Organic nitrogen compound - Amine - Alcohol - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Primary alcohol - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as imidazole[4,5-c]pyridine ribonucleosides and ribonucleotides. These are organic compounds in which the C-1 of a ribosyl moiety is N-linked to an imidazole[4,5-c]pyridine ring system. Nucleotides have a phosphate group linked to the C5 carbon of the ribose (or deoxyribose) moiety.
• 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

• Molecular Weight: 282.250 g/mol
• XLogP3: -2.300
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 282.096 Da
• Monoisotopic Mass: 282.096 Da
• Topological Polar Surface Area: 143.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 445.000
• 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