propan-2-yl {[(propan-2-yloxy)carbonyl]oxy}methyl {[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methanephosphonate

• ChemBase ID: 174763
• Molecular Formular: C17H28N5O7P
• Molecular Mass: 445.407281
• Monoisotopic Mass: 445.17263489
• SMILES: n1cnc2c(c1N)ncn2C[C@H](OCP(=O)(OCOC(=O)OC(C)C)OC(C)C)C
• Canonical SMILES: C[C@H](Cn1cnc2c1ncnc2N)OCP(=O)(OC(C)C)OCOC(=O)OC(C)C
• InChI: InChI=1S/C17H28N5O7P/c1-11(2)28-17(23)25-9-27-30(24,29-12(3)4)10-26-13(5)6-22-8-21-14-15(18)19-7-20-16(14)22/h7-8,11-13H,6,9-10H2,1-5H3,(H2,18,19,20)/t13-,30?/m1/s1
• InChIKey: IHJDJJPKNNEZLC-SGSXECEGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl {[(propan-2-yloxy)carbonyl]oxy}methyl {[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methanephosphonate
• IUPAC Traditional name: [(isopropoxycarbonyl)oxy]methyl isopropyl {[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy}methanephosphonate
• Synonyms: (8R)-9-(6-Amino-9H-purin-9-yl)-5-hydroxy-8-methyl-2,4,7-trioxa-5-phosphanonanoic Acid Isopropyl 1-Methylethyl Ester 5-Oxide; Tenofovir Isopropyl Monoisoproxil; Mono-POC Isopropyl Tenofovir(Mixture of Diastereomers)

Database IDs

• CAS Number: 1246812-40-7
• PubChem SID: 164230673
• PubChem CID: 71750814

CALCULATED PROPERTIES

• Acid pKa: 18.587572
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.9212794
• LogD (pH = 7.4): 2.0701094
• Log P: 2.0723863
• Molar Refractivity: 106.7113 cm^3
• Polarizability: 42.39164 Å^3
• Polar Surface Area: 149.91 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Thick Yellow Oil

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - M566970

Tenofovir (T018500) impurity.