(2R,3R,4S,5R)-2-(6-Amino-2-{[(2S)-1-Hydroxy-3-Phenyl-2-Propanyl]Amino}-9H-Purin-9-Yl)-5-(2-Ethyl-2H-Tetrazol-5-Yl)Tetrahydro-3,4-Furandiol

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Properties Simple | Detailed

Formula C19H13N10O4
IUPAC Name (2r,3r,4s,5r)-2-[6-amino-2-[[(2s)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
Molecular Mass 445.371 g·mol−1
Heat of Formation -69.2 ± 16.7 kJ·mol−1
Dipole Moment 5.05 ± 1.08 D
Volume 555.9 Å 3
Surface Area 473.63 Å 2
HOMO Energy -8.38 ± 0.55 eV
LUMO Energy -0.47 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,3r,4s,5r)-2-[6-amino-2-[[(1s)-1-(benzyl)-2-hydroxy-ethyl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)tetrahydrofuran-3,4-diol
  • (2r,3r,4s,5r)-2-[6-amino-2-[[(1s)-1-(hydroxymethyl)-2-phenyl-ethyl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)tetrahydrofuran-3,4-diol
  • (2r,3r,4s,5r)-2-[6-amino-2-[[(1s)-1-(hydroxymethyl)-2-phenylethyl]amino]-9-purinyl]-5-(2-ethyl-5-tetrazolyl)tetrahydrofuran-3,4-diol
  • (2r,3r,4s,5r)-2-[6-amino-2-[[(2s)-1-hydroxy-3-phenyl-propan-2-yl]amino]purin-9-yl]-5-(2-ethyl-1,2,3,4-tetrazol-5-yl)oxolane-3,4-diol
InChIKey FLBKPDIBGNWXMT-NIQZGXKPSA-N
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