Ethyl N-[(S)-({[(2R,5R)-5-(6-Amino-9H-Purin-9-Yl)-4-Fluoro-2,5-Dihydro-2-Furanyl]Oxy}Methyl)(Phenoxy)Phosphoryl]-L-Alaninate

Molecule SVG Image

Properties Simple | Detailed

Formula C21H24FN6O6P
IUPAC Name ethyl (2s)-2-[[[(2r,5r)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-(phenoxy)phosphoryl]amino]propanoate
Molecular Mass 506.424 g·mol−1
Heat of Formation -986.9 ± 16.7 kJ·mol−1
Dipole Moment 2.68 ± 1.08 D
Volume 565.58 Å 3
Surface Area 462.16 Å 2
HOMO Energy -8.72 ± 0.55 eV
LUMO Energy -0.66 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[[(2r,5r)-5-(6-amino-9-purinyl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-(phenoxy)phosphoryl]amino]propanoic acid ethyl ester
  • (2s)-2-[[[(2r,5r)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-(phenoxy)phosphoryl]amino]propionic acid ethyl ester
  • l-alanine, n-[(s)-[[[(2r,5r)-5-(6-amino-9h-purin-9-yl)-4-fluoro-2,5-dihydro-2-furanyl]oxy]methyl]phenoxyphosphinyl]-, ethyl ester
InChIKey OCJRRXHWPBXZSU-BNCZGPJRSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements C F H O N P