[(2R,3S,4R,5R)-5-(6-Amino-9H-Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methyl [(2R,3S,4R,5R)-5-(4-Carbamoyl-1,3-Thiazol-2-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methyl Methylenebis[Hydrogen (Phosphonate)]

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Properties Simple | Detailed

Formula C20H27N7O13P2S
IUPAC Name [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[[(2r,3s,4r,5r)-5-(4-carbamoylthiazol-2-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]methyl]phosphinic acid
Molecular Mass 667.480 g·mol−1
Heat of Formation -2372.0 ± 16.7 kJ·mol−1
Dipole Moment 4.54 ± 1.08 D
Volume 682.43 Å 3
Surface Area 583.38 Å 2
HOMO Energy -9.26 ± 0.55 eV
LUMO Energy -1.36 ± eV
Point Group Symmetry C1
Synonyms
  • .beta.-methylene tad
  • [(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-[[[(2r,3s,4r,5r)-5-(4-carbamoyl-2-thiazolyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[[(2r,3s,4r,5r)-5-(4-carbamoylthiazol-2-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]methyl]phosphinic acid
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2r,3s,4r,5r)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid
  • [[(2r,3s,4r,5r)-5-(4-aminocarbonyl-1,3-thiazol-2-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]methyl-[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy]phosphinic acid
  • beta-methylene tad
  • beta-methylene thiazole-4-carboxamide adenine dinucleotide
  • beta-methylene-thiazole-4-carboxyamide-adenine dinucleotide
  • beta-tad
  • {[(2r,3s,4r,5r)-5-(6-amino-purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethoxy]-hydroxy-phosphorylmethyl}-phosphonic acid mono-[(2r,3s,4r,5r)-5-(4-carbamoyl-thiazol-2-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethyl] ester
CAS Number(s)
  • 102977-57-1
InChIKey CRWWKLKZKYLFQV-HVIRUEHBSA-N
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