Pterin H B2 , CAS No.36183-24-1

CAS: 36183-24-1 Cat. No.: P1059052 EC 번호: 244-807-8,252-902-0 PubChem CID: 135398729

Storage

Room temperature

Specifications

보관 조건

Room temperature

이름과 식별자

• 정식 스마일: CC(C(C1=CN=C2C(=N1)C(=O)NC(=N2)N)O)O
• IUPAC Name: 2-amino-6-(1,2-dihydroxypropyl)-3H-pteridin-4-one
• InChIKey: LHQIJBMDNUYRAM-UHFFFAOYSA-N
• INCHI: 1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)
• 이성체 SMILES: CC(C(C1=CN=C2C(=N1)C(=O)NC(=N2)N)O)O
• 대체 CAS: 36183-24-1,22150-76-1
• PubChem CID: 135398729
• MeSH 용어: 2-Amino-6-(1,2-dihydroxypropyl)-4(1H)-pteridinone;Biopterin;Dictyopterin;Orinapterin

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Pteridines and derivatives
• Subclass: Pterins and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biopterins and derivatives
• Alternative Parents: Hydroxypyrimidines Pyrazines Heteroaromatic compounds Secondary alcohols 1,2-diols Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Biopterin - Hydroxypyrimidine - Pyrazine - Pyrimidine - Heteroaromatic compound - 1,2-diol - Secondary alcohol - Azacycle - Organic nitrogen compound - Aromatic alcohol - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Alcohol - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as biopterins and derivatives. These are coenzymes containing a 2-amino-pteridine-4-one derivative. They are mainly synthesized in several parts of the body, including the pineal gland.
• External Descriptors: a biopterin

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

화학 및 물리적 특성

• 분자량: 237.220 g/mol
• XLogP3: -2.400
• 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: 134.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 348.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1