Tenofovir diphosphate - ≥98% , CAS No.166403-66-3

CAS: 166403-66-3 Cat. No.: T709763 PubChem CID: 5481180

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(CN1C=NC2=C(N=CN=C21)N)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O
• IUPAC Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
• InChIKey: IACQCQDWSIQSRP-ZCFIWIBFSA-N
• INCHI: 1S/C9H16N5O10P3/c1-6(2-14-4-13-7-8(10)11-3-12-9(7)14)22-5-25(15,16)23-27(20,21)24-26(17,18)19/h3-4,6H,2,5H2,1H3,(H,15,16)(H,20,21)(H2,10,11,12)(H2,17,18,19)/t6-/m1/s1
• Isomeric SMILES: C[C@H](CN1C=NC2=C(N=CN=C21)N)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O
• Alternate CAS: 166403-66-3
• PubChem CID: 5481180
• MeSH Entry Terms: tenofovir diphosphate

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 6-aminopurines
• Alternative Parents: Aminopyrimidines and derivatives Organic phosphoric acids and derivatives N-substituted imidazoles Imidolactams Organic phosphonic acids Heteroaromatic compounds Azacyclic compounds Primary amines Organophosphorus compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-aminopurine - Aminopyrimidine - N-substituted imidazole - Imidolactam - Pyrimidine - Organic phosphoric acid derivative - Azole - Imidazole - Heteroaromatic compound - Organophosphonic acid - Organophosphonic acid derivative - Azacycle - Organooxygen compound - Organophosphorus compound - Primary amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 447.170 g/mol
• XLogP3: -3.800
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 9
• Exact Mass: 447.011 Da
• Monoisotopic Mass: 447.011 Da
• Topological Polar Surface Area: 229.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 662.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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