Archaeosine , CAS No.148608-52-0

CAS: 148608-52-0 Cat. No.: A1250747 PubChem CID: 135718450

Storage

Room temperature

Shipped In

Normal

Spezifikationen

Storage

Room temperature

Verschickt in

Normal

Namen und Kennungen

Kanonisches Lächeln

C1=C(C2=C(N1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N)C(=N)N

IUPAC Name

2-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboximidamide

InChIKey

PEMQXWCOMFJRLS-RPKMEZRRSA-N

INCHI

1S/C12H16N6O5/c13-8(14)3-1-18(9-5(3)10(22)17-12(15)16-9)11-7(21)6(20)4(2-19)23-11/h1,4,6-7,11,19-21H,2H2,(H3,13,14)(H3,15,16,17,22)/t4-,6-,7-,11-/m1/s1

Isomere SMILES

C1=C(C2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N)C(=N)N

Alternative CAS-Nummer

148608-52-0

PubChem CID

135718450

MeSH-Eintrag

2-amino-4,7-dihydro-4-oxo-7-beta-D-ribofuranosyl-1H-pyrrolo(2,3-d)pyrimidine-5-carboximidamide;archaeosine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Klasse Pyrrolopyrimidine nucleosides and nucleotides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Klasse: Pyrrolopyrimidine nucleosides and nucleotides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolopyrimidine nucleosides and nucleotides
• Alternative Parents: Glycosylamines Pentoses Pyrrolo[2,3-d]pyrimidines Hydroxypyrimidines Substituted pyrroles Tetrahydrofurans Heteroaromatic compounds Secondary alcohols Oxacyclic compounds Carboximidamides Carboxamidines Azacyclic compounds Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolopyrimidine ribonucleoside - Glycosyl compound - N-glycosyl compound - Pentose monosaccharide - Pyrrolo[2,3-d]pyrimidine - Pyrrolopyrimidine - Hydroxypyrimidine - Monosaccharide - Pyrimidine - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Tetrahydrofuran - Secondary alcohol - Amidine - Carboxylic acid amidine - Oxacycle - Azacycle - Organoheterocyclic compound - Carboximidamide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary alcohol - Alcohol - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as pyrrolopyrimidine nucleosides and nucleotides. These are nucleoside derivatives containing a ribose derivative which is n-glycosylated to a pyrrolopyrimidine. Also called deazapurine nucleosides, they are analogs of purine nucleosides with the N atom of the purine being replaced by a C atom at position 7.
• External Descriptors: 7-deazaguanine ribonucleoside

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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 324.290 g/mol
• XLogP3: -3.500
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 324.118 Da
• Monoisotopic Mass: 324.118 Da
• Topological Polar Surface Area: 192.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 556.000
• 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