Tenofovir Disoproxil Dimer - ≥95% , CAS No.1093279-76-5

CAS: 1093279-76-5 Cat. No.: T963816 PubChem CID: 58850801

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)OC(=O)OCOP(=O)(COC(C)CN1C=NC2=C(N=CN=C21)NCNC3=C4C(=NC=N3)N(C=N4)CC(C)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)OCOC(=O)OC(C)C
• IUPAC Name: [[(2R)-1-[6-[[[9-[(2R)-2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethoxy]propyl]purin-6-yl]amino]methylamino]purin-9-yl]propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
• InChIKey: KRLKBWQXBSICEQ-FQLXRVMXSA-N
• INCHI: 1S/C39H60N10O20P2/c1-24(2)66-36(50)56-18-62-70(54,63-19-57-37(51)67-25(3)4)22-60-28(9)11-48-16-46-30-32(42-14-44-34(30)48)40-13-41-33-31-35(45-15-43-33)49(17-47-31)12-29(10)61-23-71(55,64-20-58-38(52)68-26(5)6)65-21-59-39(53)69-27(7)8/h14-17,24-29H,11-13,18-23H2,1-10H3,(H,40,42,44)(H,41,43,45)/t28-,29-/m1/s1
• Isomeric SMILES: C[C@H](CN1C=NC2=C(N=CN=C21)NCNC3=C4C(=NC=N3)N(C=N4)C[C@@H](C)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C
• Alternate CAS: 1093279-76-5
• PubChem CID: 58850801

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyrimidines
      • Subclass Purines and purine derivatives
        • Level5 6-aminopurines
          • Level6 6-alkylaminopurines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: 6-aminopurines
• Direct Parent: 6-alkylaminopurines
• Alternative Parents: Secondary alkylarylamines Dialkyl alkylphosphonates Pyrimidines and pyrimidine derivatives Phosphonic acid esters N-substituted imidazoles Imidolactams Carbonic acid diesters Heteroaromatic compounds Azacyclic compounds Organophosphorus compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-alkylaminopurine - Secondary aliphatic/aromatic amine - Dialkyl alkylphosphonate - Phosphonic acid diester - Carbonic acid diester - N-substituted imidazole - Phosphonic acid ester - Pyrimidine - Imidolactam - Heteroaromatic compound - Imidazole - Organophosphonic acid derivative - Azole - Carbonic acid derivative - Azacycle - Secondary amine - Organic oxide - Organophosphorus compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Carbonyl group - Amine - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 6-alkylaminopurines. These are compounds that contain an alkylamine group attached at the 6-position of a purine. 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

Chemical and Physical Properties

• Molecular Weight: 1050.900 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 28
• Rotatable Bond Count: 38
• Exact Mass: 1050.35 Da
• Monoisotopic Mass: 1050.35 Da
• Topological Polar Surface Area: 343.000 Ų
• Heavy Atom Count: 71
• Formal Charge: 0
• Complexity: 1560.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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