Carboxyethyllumazine , CAS No.29161-67-9

CAS: 29161-67-9 Cat. No.: C1222842 分子式: C₁₄H₁₈N₄O₉ 分子量: 386.31

Storage

Room temperature

Shipped In

Normal

Specifications

保管条件

Room temperature

入荷

Normal

名前と識別子

カノニカル・スマイル

C(CC(=O)O)C1=NC2=C(NC(=O)NC2=O)N(C1=O)C[C@@H]([C@@H]([C@@H](CO)O)O)O

IUPAC Name

3-[2,4,7-trioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-6-yl]propanoic acid

InChIKey

PTYCEIBBGGLADD-PJKMHFRUSA-N

INCHI

1S/C14H18N4O9/c19-4-7(21)10(24)6(20)3-18-11-9(12(25)17-14(27)16-11)15-5(13(18)26)1-2-8(22)23/h6-7,10,19-21,24H,1-4H2,(H,22,23)(H2,16,17,25,27)/t6-,7+,10-/m0/s1

分子量

386.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Pteridines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Pteridines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pteridines and derivatives
• Alternative Parents: Pyrimidones Pyrazines Vinylogous amides Heteroaromatic compounds Ureas Secondary alcohols Lactams Azacyclic compounds Polyols Carboxylic acids Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Carbonyl compounds Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pteridine - Pyrimidone - Pyrazine - Pyrimidine - Heteroaromatic compound - Vinylogous amide - Lactam - Secondary alcohol - Urea - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Polyol - Azacycle - Primary alcohol - Alcohol - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine.
• 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

化学的性質と物理的性質

• 分子量: 386.310 g/mol
• XLogP3: -4.700
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 8
• Exact Mass: 386.107 Da
• Monoisotopic Mass: 386.107 Da
• Topological Polar Surface Area: 209.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 732.000
• 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