[[(2R,3R,4R,5R)-5-(6-Aminopurin-9-Yl)-3-Hydroxy-4-Phosphonooxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl] [(2R,3S,4R,5R)-5-(3-Carbamothioylpyridin-1-Ium-1-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl Phosphate

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Properties Simple | Detailed

Formula C21H28N7O16P3S
IUPAC Name [[(2r,3r,4r,5r)-5-(6-amino-8h-purin-9-ium-8-ylium-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2r,3s,4r,5r)-5-(3-carbamothioylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate
Molecular Mass 759.471 g·mol−1
Heat of Formation -3314.5 ± 16.7 kJ·mol−1
Dipole Moment 12.35 ± 1.08 D
Volume 741.76 Å 3
Surface Area 500.83 Å 2
HOMO Energy -8.51 ± 0.55 eV
LUMO Energy -2.10 ± eV
Point Group Symmetry C1
Synonyms
  • 7-thionicotinamide-adenine-dinucleotide phosphate
  • [[(2r,3r,4r,5r)-5-(6-amino-9-purinyl)-3-hydroxy-4-phosphonooxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl] [(2r,3s,4r,5r)-5-(3-carbamothioyl-1-pyridin-1-iumyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl phosphate
  • [[(2r,3r,4r,5r)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2r,3s,4r,5r)-5-(3-carbamothioylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphate
  • [[(2r,3r,4r,5r)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2r,3s,4r,5r)-3,4-dihydroxy-5-(3-thiocarbamoylpyridin-1-ium-1-yl)tetrahydrofuran-2-yl]methyl phosphate
  • tatp
InChIKey OJNFDOAQUXJWED-NNYOXOHSSA-N
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