5'-O-DMT-rI - ≥99% , CAS No.119898-59-8

CAS: 119898-59-8 Cat. No.: O1313714 PubChem CID: 135497173

GRADE & PURITY ≥99%

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Specifications & Purity

≥99%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OCC4C(C(C(O4)N5C=NC6=C5N=CNC6=O)O)O
• IUPAC Name: 9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
• InChIKey: PQXVLEMIGAJLIN-BQOYKFDPSA-N
• INCHI: 1S/C31H30N4O7/c1-39-22-12-8-20(9-13-22)31(19-6-4-3-5-7-19,21-10-14-23(40-2)15-11-21)41-16-24-26(36)27(37)30(42-24)35-18-34-25-28(35)32-17-33-29(25)38/h3-15,17-18,24,26-27,30,36-37H,16H2,1-2H3,(H,32,33,38)/t24-,26-,27-,30-/m1/s1
• Isomeric SMILES: COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CNC6=O)O)O
• PubChem CID: 135497173

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Triphenyl compounds

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Triphenyl compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Triphenyl compounds
• Alternative Parents: Purine nucleosides Glycosylamines 6-oxopurines Pentoses Hypoxanthines Benzylethers Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Pyrimidones N-substituted imidazoles Heteroaromatic compounds Oxolanes Vinylogous amides Secondary alcohols 1,2-diols Dialkyl ethers Oxacyclic compounds Azacyclic compounds Organic oxides Organonitrogen compounds Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Triphenyl compound - Purine nucleoside - Glycosyl compound - N-glycosyl compound - 6-oxopurine - Hypoxanthine - Pentose monosaccharide - Purinone - Benzylether - Imidazopyrimidine - Purine - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Pyrimidone - Pyrimidine - Monocyclic benzene moiety - N-substituted imidazole - Monosaccharide - Azole - Imidazole - Heteroaromatic compound - Oxolane - Vinylogous amide - 1,2-diol - Secondary alcohol - Dialkyl ether - Oxacycle - Azacycle - Organoheterocyclic compound - Ether - Alcohol - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as triphenyl compounds. These are aromatic compounds containing a triphenyl 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

Chemical and Physical Properties

• Molecular Weight: 570.600 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 9
• Exact Mass: 570.211 Da
• Monoisotopic Mass: 570.211 Da
• Topological Polar Surface Area: 137.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 908.000
• 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