(4Ar,6R,7R,7Ar)-6-[4-(Butyrylamino)-2-Oxo-1(2H)-Pyrimidinyl]-2-Hydroxy-2-Oxidotetrahydro-4H-Furo[3,2-D][1,3,2]Dioxaphosphinin-7-Yl Butyrate

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Properties Simple | Detailed

Formula C17H24N3O9P
IUPAC Name [(2s,4ar,6r,7r,7ar)-6-[4-(butanoylamino)-2-oxo-pyrimidin-1-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4h-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoate
Molecular Mass 445.361 g·mol−1
Heat of Formation -1799.3 ± 16.7 kJ·mol−1
Dipole Moment 4.05 ± 1.08 D
Volume 479.22 Å 3
Surface Area 426.43 Å 2
HOMO Energy -9.46 ± 0.55 eV
LUMO Energy -0.69 ± eV
Point Group Symmetry C1
Synonyms
  • [(1r,6r,8r,9r)-8-[4-(butanoylamino)-2-oxo-pyrimidin-1-yl]-3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-9-yl] butanoate
  • [(1r,6r,8r,9r)-8-[4-(butanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-9-yl] butanoate
  • butanoic acid [(1r,6r,8r,9r)-3-hydroxy-3-oxo-8-[2-oxo-4-(1-oxobutylamino)-1-pyrimidinyl]-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-9-yl] ester
  • butyric acid [(1r,6r,8r,9r)-8-(4-butyramido-2-keto-pyrimidin-1-yl)-3-hydroxy-3-keto-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-9-yl] ester
  • cytidine, n-(1-oxobutyl)-, cyclic 3',5'-(hydrogen phosphate) 2'-butanoate
  • dibutyryl cyclic 3',5'-cytidine monophosphate
  • dibutyryl cyclic-3',5'-cytidine monophosphate
CAS Number(s)
  • 64649-87-2
InChIKey IPICHPMWYGQEKH-HMTTWLPMSA-N
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