(2R,3R,4R,5R)-5-({[{[{[(2R,3R,4R,5R)-5-(6-Amino-9H-Purin-9-Yl)-3-Hydroxy-4-(Phosphonooxy)Tetrahydro-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 C21H22N7O16P3S
IUPAC Name (2r,3r,4s,5r)-5-[[[[(2r,3r,4r,5r)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamothioylpyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate
Molecular Mass 753.423 g·mol−1
Heat of Formation -3164.3 ± 16.7 kJ·mol−1
Dipole Moment 5.10 ± 1.08 D
Volume 771.35 Å 3
Surface Area 631.43 Å 2
HOMO Energy -7.58 ± 0.55 eV
LUMO Energy -1.66 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,3r,4s,5r)-5-[[[[(2r,3r,4r,5r)-5-(6-amino-9-purinyl)-3-hydroxy-4-phosphonooxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamothioyl-1-pyridin-1-iumyl)-4-hydroxy-3-tetrahydrofuranolate
  • (2r,3r,4s,5r)-5-[[[[(2r,3r,4r,5r)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-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,3r,4r,5r)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-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,3r,4r,5r)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-2-(3-thiocarbamoylpyridin-1-ium-1-yl)tetrahydrofuran-3-olate
  • adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), p'-5'-ester with 3-(aminothioxomethyl)-1-beta-d-ribofuranosylpyridinium inner salt
  • thio-nadp
  • thionicotinamide adenine dinucleotide phosphate
CAS Number(s)
  • 19254-05-8
InChIKey NYRJSROCIMIKPS-NNYOXOHSSA-N
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