Nucleoside Q , CAS No.57072-36-3

CAS: 57072-36-3 Cat. No.: N1268823 PubChem CID: 135540987

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC(C(C1NCC2=CN(C3=C2C(=O)NC(=N3)N)C4C(C(C(O4)CO)O)O)O)O
• IUPAC Name: 2-amino-5-[[[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino]methyl]-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
• InChIKey: QQXQGKSPIMGUIZ-AEZJAUAXSA-N
• INCHI: 1S/C17H23N5O7/c18-17-20-14-10(15(28)21-17)6(3-19-7-1-2-8(24)11(7)25)4-22(14)16-13(27)12(26)9(5-23)29-16/h1-2,4,7-9,11-13,16,19,23-27H,3,5H2,(H3,18,20,21,28)/t7-,8-,9+,11+,12+,13+,16+/m0/s1
• Isomeric SMILES: C1=C[C@@H]([C@@H]([C@H]1NCC2=CN(C3=C2C(=O)NC(=N3)N)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)O)O
• Alternate CAS: 57072-36-3
• PubChem CID: 135540987
• MeSH Entry Terms: Nucleoside Q;Nucleoside Q*;Q Nucleoside;Q Ribonucleoside;Q-Ribonucleoside;Queuosine

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: 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 Aminopyrimidines and derivatives Aralkylamines Pyrimidones Substituted pyrroles Tetrahydrofurans Heteroaromatic compounds Vinylogous amides Secondary alcohols Oxacyclic compounds Dialkylamines Azacyclic compounds Primary amines Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolopyrimidine ribonucleoside - Glycosyl compound - N-glycosyl compound - Pentose monosaccharide - Pyrrolopyrimidine - Pyrrolo[2,3-d]pyrimidine - Aminopyrimidine - Aralkylamine - Pyrimidone - Monosaccharide - Substituted pyrrole - Pyrimidine - Pyrrole - Vinylogous amide - Tetrahydrofuran - Heteroaromatic compound - Secondary alcohol - Secondary aliphatic amine - Oxacycle - Azacycle - Organoheterocyclic compound - Secondary amine - Primary alcohol - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Primary amine - Amine - Organic nitrogen compound - Alcohol - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 409.400 g/mol
• XLogP3: -4.100
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 409.16 Da
• Monoisotopic Mass: 409.16 Da
• Topological Polar Surface Area: 195.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 706.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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

Frequently Asked Questions

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 57072-36-3. InChIKey QQXQGKSPIMGUIZ-AEZJAUAXSA-N.

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