2'-Deoxysepiapterin , CAS No.1797-87-1

CAS: 1797-87-1 Cat. No.: D1268833 Formula: C₉H₁₁N₅O₂ Molecular Weight: 221.22 PubChem CID: 135703419

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCC(=O)C1=NC2=C(NC1)N=C(NC2=O)N
• IUPAC Name: 2-amino-6-propanoyl-7,8-dihydro-3H-pteridin-4-one
• InChIKey: MXQYRFPIGKAGPW-UHFFFAOYSA-N
• INCHI: 1S/C9H11N5O2/c1-2-5(15)4-3-11-7-6(12-4)8(16)14-9(10)13-7/h2-3H2,1H3,(H4,10,11,13,14,16)
• Isomeric SMILES: CCC(=O)C1=NC2=C(NC1)N=C(NC2=O)N
• PubChem CID: 135703419
• Molecular Weight: 221.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pteridines and derivatives
      • Subclass Pterins and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pteridines and derivatives
• Subclass: Pterins and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pterins and derivatives
• Alternative Parents: Secondary alkylarylamines Pyrimidones Aminopyrimidines and derivatives Vinylogous amides Heteroaromatic compounds Ketones Ketimines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pterin - Aminopyrimidine - Pyrimidone - Secondary aliphatic/aromatic amine - Pyrimidine - Heteroaromatic compound - Vinylogous amide - Ketimine - Ketone - Propargyl-type 1,3-dipolar organic compound - Secondary amine - Organic 1,3-dipolar compound - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Imine - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one.
• 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: 221.220 g/mol
• XLogP3: -1.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 221.091 Da
• Monoisotopic Mass: 221.091 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 461.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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