Teopranitol - ≥95% , CAS No.81792-35-0

CAS: 81792-35-0 Cat. No.: T1298029 PubChem CID: 3034007

QUALITÄT & REINHEIT ≥95%

Storage

Room temperature

Shipped In

Normal

Spezifikationen

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Aktionsart

AGONIST

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCNC3COC4C3OCC4O[N+](=O)[O-]

IUPAC Name

[(3S,3aR,6S,6aS)-3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate

InChIKey

XTEGRRHNMFDROI-YRRQLQLVSA-N

INCHI

1S/C16H22N6O7/c1-19-14-11(15(23)20(2)16(19)24)21(8-18-14)5-3-4-17-9-6-27-13-10(29-22(25)26)7-28-12(9)13/h8-10,12-13,17H,3-7H2,1-2H3/t9-,10-,12+,13+/m0/s1

Isomere SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCN[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4O[N+](=O)[O-]

Alternative CAS-Nummer

81792-35-0

PubChem CID

3034007

MeSH-Eintrag

KC 046;KC-046;teopranitol

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Xanthines
• Alternative Parents: 6-oxopurines Alkaloids and derivatives Furofurans Pyrimidones N-substituted imidazoles Vinylogous amides Oxolanes Alkyl nitrates Heteroaromatic compounds Ureas Organic nitro compounds Organic nitric acids and derivatives Lactams Oxacyclic compounds Azacyclic compounds Dialkyl ethers Dialkylamines Organic oxides Organic salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Furofuran - Pyrimidone - N-substituted imidazole - Pyrimidine - Azole - Imidazole - Organic nitrate - Oxolane - Heteroaromatic compound - Vinylogous amide - Alkyl nitrate - Urea - Organic nitro compound - Organic nitric acid or derivatives - Lactam - Azacycle - Secondary amine - Oxacycle - Dialkyl ether - Ether - Secondary aliphatic amine - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Amine - Organic oxygen compound - Organonitrogen compound - Organic salt - Organooxygen compound - Organic cation - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 410.380 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 410.155 Da
• Monoisotopic Mass: 410.155 Da
• Topological Polar Surface Area: 144.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 675.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 81792-35-0. InChIKey XTEGRRHNMFDROI-YRRQLQLVSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.