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

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Formula C13H19N5O12P2
IUPAC Name (2r)-2-[[9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]purine-1,3,7-triium-6-yl]amino]-3-phosphono-propanoic acid
Molecular Mass 499.264 g·mol−1
Heat of Formation -2494.9 ± 16.7 kJ·mol−1
Dipole Moment 5.62 ± 1.08 D
Volume 496.65 Å 3
Surface Area 422.42 Å 2
HOMO Energy -9.11 ± 0.55 eV
LUMO Energy -0.70 ± eV
Point Group Symmetry C1
Synonyms
  • (2r)-2-[[9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(phosphonooxymethyl)-2-tetrahydrofuranyl]-6-purinyl]amino]-3-phosphonopropanoic acid
  • (2r)-2-[[9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-phosphono-propanoic acid
  • (2r)-2-[[9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-phosphonopropanoic acid
  • (2r)-2-[[9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]purin-6-yl]amino]-3-phosphono-propanoic acid
  • (2r)-2-[[9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]purin-6-yl]amino]-3-phosphono-propionic acid
  • adenylophosphonopropionate
  • dl-alanine, 3-phosphono-n-(9-(5-o-phosphono-beta-d-ribofuranosyl)-9h-purin-6-yl)-
  • n(6)(dl-1-carboxy-2-phosphonethyl)adenosine 5'-monophosphate
CAS Number(s)
  • 66723-09-9
InChIKey FGKAJDFZKDATMR-MACXSXHHSA-N
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