(2S,3R)-2-{[(9-{(2R,3R,4S,5R)-3,4-Dihydroxy-5-[(Phosphonooxy)Methyl]Tetrahydro-2-Furanyl}-9H-Purin-6-Yl)Carbamoyl]Amino}-3-Hydroxybutanoic Acid

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Properties Simple | Detailed

Formula C15H21N6O11P
IUPAC Name (2s,3r)-2-[[9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]purin-6-yl]carbamoylamino]-3-hydroxy-butanoic acid
Molecular Mass 492.335 g·mol−1
Heat of Formation -2052.5 ± 16.7 kJ·mol−1
Dipole Moment 3.41 ± 1.08 D
Volume 502.69 Å 3
Surface Area 436.64 Å 2
HOMO Energy -9.47 ± 0.55 eV
LUMO Energy 2.03 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3r)-2-[[9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-3-hydroxy-butanoic acid
  • (2s,3r)-2-[[9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]purin-6-yl]carbamoylamino]-3-hydroxy-butanoic acid
  • (2s,3r)-2-[[9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]purin-6-yl]carbamoylamino]-3-hydroxy-butyric acid
  • (2s,3r)-2-[[[[9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(phosphonooxymethyl)-2-tetrahydrofuranyl]-6-purinyl]amino]-oxomethyl]amino]-3-hydroxybutanoic acid
InChIKey BHFCEFYJTLMMEQ-DWVDDHQFSA-N
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