[5-(2-Amino-6-oxohydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen p hosphate , CAS No.135400774

CAS: 135400774 Cat. No.: A1065849 Molecular Weight: 363.220

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N
• IUPAC Name: [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• InChIKey: RQFCJASXJCIDSX-UHFFFAOYSA-N
• INCHI: 1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)
• Molecular Weight: 363.220

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class Purine nucleotides
      • Subclass Purine ribonucleotides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Purine nucleotides
• Subclass: Purine ribonucleotides
• Intermediate Tree Nodes: Not available
• Direct Parent: Purine ribonucleoside monophosphates
• Alternative Parents: Pentose phosphates Glycosylamines 6-oxopurines Hypoxanthines Monosaccharide phosphates Aminopyrimidines and derivatives Pyrimidones Monoalkyl phosphates N-substituted imidazoles Vinylogous amides Tetrahydrofurans Heteroaromatic compounds 1,2-diols Secondary alcohols Azacyclic compounds Oxacyclic compounds Primary amines Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine ribonucleoside monophosphate - Pentose phosphate - Pentose-5-phosphate - Glycosyl compound - N-glycosyl compound - 6-oxopurine - Hypoxanthine - Monosaccharide phosphate - Pentose monosaccharide - Imidazopyrimidine - Purine - Aminopyrimidine - Monoalkyl phosphate - Pyrimidone - Alkyl phosphate - Pyrimidine - Monosaccharide - N-substituted imidazole - Organic phosphoric acid derivative - Phosphoric acid ester - Tetrahydrofuran - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - 1,2-diol - Secondary alcohol - Oxacycle - Azacycle - Organoheterocyclic compound - Primary amine - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Alcohol - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.
• 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: 363.220 g/mol
• XLogP3: -3.500
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 4
• Exact Mass: 363.058 Da
• Monoisotopic Mass: 363.058 Da
• Topological Polar Surface Area: 202.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 598.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1