Etaden - ≥95% , CAS No.66813-29-4

CAS: 66813-29-4 Cat. No.: E1068572 분자식: C₇H₁₀N₆O 분자량: 194.19 EC 번호: 959-868-2 PubChem CID: 196443

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

사양 및 순도

≥95%

보관 조건

Room temperature

순수함

≥95%

이름과 식별자

• 정식 스마일: C1=NC(=C2C(=N1)N=C(N2)NCCO)N
• IUPAC Name: 2-[(6-amino-7H-purin-8-yl)amino]ethanol
• InChIKey: CRWIVQWPUFWSCJ-UHFFFAOYSA-N
• INCHI: 1S/C7H10N6O/c8-5-4-6(11-3-10-5)13-7(12-4)9-1-2-14/h3,14H,1-2H2,(H4,8,9,10,11,12,13)
• 이성체 SMILES: C1=NC(=C2C(=N1)N=C(N2)NCCO)N
• WGK 독일: 3
• PubChem CID: 196443
• 분자량: 194.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 6-aminopurines
• Alternative Parents: Secondary alkylarylamines Aminopyrimidines and derivatives Imidolactams Aminoimidazoles Heteroaromatic compounds Azacyclic compounds Alkanolamines Primary amines Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-aminopurine - Aminopyrimidine - Secondary aliphatic/aromatic amine - Aminoimidazole - Pyrimidine - Imidolactam - Heteroaromatic compound - Azole - Imidazole - Alkanolamine - Secondary amine - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Primary alcohol - Primary amine - Organic oxygen compound - Organic nitrogen compound - Amine - Alcohol - Organopnictogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
• 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

화학 및 물리적 특성

• 분자량: 194.190 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 194.092 Da
• Monoisotopic Mass: 194.092 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 191.000
• 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