Pteropterin - ≥99% , CAS No.89-38-3

CAS: 89-38-3 Cat. No.: P1283469 Molecular Weight: 699.6

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

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

≥99%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
• IUPAC Name: (2S)-2-[[(4S)-4-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
• InChIKey: WOLQREOUPKZMEX-BZSNNMDCSA-N
• INCHI: 1S/C29H33N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,12,16-18,31H,5-11H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H3,30,32,37,38,44)/t16-,17-,18-/m0/s1
• Molecular Weight: 699.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Oligopeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Oligopeptides
• Alternative Parents: Gamma-glutamyl amino acids Glutamic acid and derivatives Glutamine and derivatives Tetracarboxylic acids and derivatives Hippuric acids N-acyl-L-alpha-amino acids Pterins and derivatives Aminobenzamides Phenylalkylamines Aniline and substituted anilines Benzoyl derivatives Aminopyrimidines and derivatives Pyrimidones Secondary alkylarylamines N-acyl amines Pyrazines Heteroaromatic compounds Vinylogous amides Amino acids Secondary carboxylic acid amides Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Primary amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-oligopeptide - Gamma-glutamyl alpha-amino acid - Glutamic acid or derivatives - Glutamine or derivatives - N-acyl-alpha amino acid or derivatives - Tetracarboxylic acid or derivatives - N-acyl-alpha-amino acid - Hippuric acid - Hippuric acid or derivatives - N-acyl-l-alpha-amino acid - Pterin - Alpha-amino acid or derivatives - Pteridine - Aminobenzamide - Aminobenzoic acid or derivatives - Benzoic acid or derivatives - Benzamide - Benzoyl - Phenylalkylamine - Aniline or substituted anilines - Aralkylamine - Secondary aliphatic/aromatic amine - Pyrimidone - Aminopyrimidine - Monocyclic benzene moiety - Fatty amide - Fatty acyl - N-acyl-amine - Benzenoid - Pyrimidine - Pyrazine - Vinylogous amide - Heteroaromatic compound - Amino acid - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Secondary amine - Organoheterocyclic compound - Azacycle - Carboxylic acid - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Amine - Primary amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
• 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: 699.600 g/mol
• XLogP3: -2.600
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 19
• Exact Mass: 699.225 Da
• Monoisotopic Mass: 699.225 Da
• Topological Polar Surface Area: 342.000 Ų
• Heavy Atom Count: 50
• Formal Charge: 0
• Complexity: 1340.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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