Sepiapterin - ≥98% , CAS No.17094-01-8

CAS: 17094-01-8 Cat. No.: S1072773 Molecular Weight: 237.22 PubChem CID: 135398579

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C(=O)C1=NC2=C(NC1)N=C(NC2=O)N)O
• IUPAC Name: 2-amino-6-[(2S)-2-hydroxypropanoyl]-7,8-dihydro-3H-pteridin-4-one
• InChIKey: VPVOXUSPXFPWBN-VKHMYHEASA-N
• INCHI: 1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,15H,2H2,1H3,(H4,10,11,13,14,17)/t3-/m0/s1
• Isomeric SMILES: C[C@@H](C(=O)C1=NC2=C(NC1)N=C(NC2=O)N)O
• WGK Germany: 3
• PubChem CID: 135398579
• Molecular Weight: 237.22

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 Acyloins Vinylogous amides Heteroaromatic compounds Alpha-hydroxy ketones Secondary alcohols 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 - Acyloin - Pyrimidine - Alpha-hydroxy ketone - Heteroaromatic compound - Vinylogous amide - Secondary alcohol - Ketimine - Ketone - Propargyl-type 1,3-dipolar organic compound - Secondary amine - Azacycle - Organic 1,3-dipolar compound - Alcohol - Primary amine - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxide - Imine - Carbonyl group - Organic oxygen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - 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

• Melt Point(°C): >275° C
• Molecular Weight: 237.220 g/mol
• XLogP3: -2.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 237.086 Da
• Monoisotopic Mass: 237.086 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 491.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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