(4Ar,6R,7R,7Ar)-6-[6-(Butyrylamino)-8-Thioxo-7,8-Dihydro-9H-Purin-9-Yl]-2-Hydroxy-2-Oxidotetrahydro-4H-Furo[3,2-D][1,3,2]Dioxaphosphinin-7-Yl Butyrate

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Properties Simple | Detailed

Formula C17H10N5O8PS
IUPAC Name [2-ethynyl-5-[6-[(z)-(3-methyleneoxiran-2-ylidene)amino]-8-thioxo-2h-purin-7-ium-9-yl]-3-oxo-furo[3,4-b][1,4]dioxin-7-yl]methoxy-oxido-oxo-phosphonium
Molecular Mass 475.329 g·mol−1
Heat of Formation -1413.5 ± 16.7 kJ·mol−1
Dipole Moment 4.69 ± 1.08 D
Volume 537.0 Å 3
Surface Area 459.09 Å 2
HOMO Energy -8.49 ± 0.55 eV
LUMO Energy 1.84 ± eV
Point Group Symmetry C1
Synonyms
  • [(1r,6r,8r,9r)-8-[6-(butanoylamino)-8-sulfanylidene-7h-purin-9-yl]-3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-9-yl] butanoate
  • [(1r,6r,8r,9r)-8-[6-(butanoylamino)-8-thioxo-7h-purin-9-yl]-3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-9-yl] butanoate
  • adenosine, 7,8-dihydro-n-(1-oxobutyl)-8-thioxo-, cyclic 3',5'-(hydrogen phosphate) 2'-butanoate
  • butanoic acid [(1r,6r,8r,9r)-3-hydroxy-3-oxo-8-[6-(1-oxobutylamino)-8-thioxo-7h-purin-9-yl]-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-9-yl] ester
  • butyric acid [(1r,6r,8r,9r)-8-(6-butyramido-8-thioxo-7h-purin-9-yl)-3-hydroxy-3-keto-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-9-yl] ester
  • n(6)-2'-o-dibutyryl-8-thiocyclic amp
CAS Number(s)
  • 51109-28-5
  • 34409-10-4
InChIKey OKDBZYGQWTWGHH-KRQFVHPKSA-N
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