(2R,3R,4R,5R)-5-({[{[{[(2R,3S,4R,5R)-5-(6-Amino-9H-Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methoxy}(Hydroxy)Phosphoryl]Oxy}(Hydroxy)Phosphoryl]Oxy}Methyl)-2-(3-Carbamothioyl-1-Pyridiniumyl)-4-Hydroxytetrahydro-3-Furanolate

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Properties Simple | Detailed

Formula C21H31N7O13P2S
IUPAC Name [[(2r,3r)-2-[(5-λ1-azanylcarbothioyl-3,6-dihydro-2h-pyridine-2,6-diylium-3-id-1-yl)methoxy]-3-oxido-4-oxo-butoxy]-oxido-phosphoryl] [(2r,3s,4r,5r)-5-(6-λ1-azanylpurin-9-yl)-3,4-dioxido-tetrahydrofuran-2-yl]methyl phosphate
Molecular Mass 683.522 g·mol−1
Heat of Formation -2314.8 ± 16.7 kJ·mol−1
Dipole Moment 7.76 ± 1.08 D
Volume 705.99 Å 3
Surface Area 589.28 Å 2
HOMO Energy -7.47 ± 0.55 eV
LUMO Energy -1.60 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,3r,4s,5r)-5-[[[[(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamothioyl-1-pyridin-1-iumyl)-4-hydroxy-3-tetrahydrofuranolate
  • (2r,3r,4s,5r)-5-[[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-2-(3-carbamothioylpyridin-1-ium-1-yl)-4-hydroxy-oxolan-3-olate
  • (2r,3r,4s,5r)-5-[[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-2-(3-carbamothioylpyridin-1-ium-1-yl)-4-hydroxy-tetrahydrofuran-3-olate
  • (2r,3r,4s,5r)-5-[[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-2-(3-thiocarbamoylpyridin-1-ium-1-yl)tetrahydrofuran-3-olate
  • (2r,3r,4s,5r)-5-[[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamothioylpyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate
  • thionicotinamide adenine dinucleotide
  • thionicotinamide-nad
CAS Number(s)
  • 4090-29-3
InChIKey CXONXVMMINSQBV-NNYOXOHSSA-N
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