[(2R,3S,5R)-5-(4-Amino-2-Oxo-1(2H)-Pyrimidinyl)-3-{[{[(2R,3S,4R,5R)-5-(6-Amino-9H-Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methoxy}(Hydroxy)Phosphoryl]Oxy}Tetrahydro-2-Furanyl]Methyl Dihydrogen Phosphate

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Properties Simple | Detailed

Formula C19H26N8O13P2
IUPAC Name [(2r,3s,5r)-5-(6-λ1-azanyl-2-oxo-4,5-dihydropyrimidin-1-ium-4-ylium-5-id-3-yl)-3-[[(2r,3s,4r,5r)-5-(6-λ1-azanylpurin-9-yl)-3,4-dioxido-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-tetrahydrofuran-2-yl]methyl phosphate
Molecular Mass 636.403 g·mol−1
Heat of Formation -2558.6 ± 16.7 kJ·mol−1
Dipole Moment 10.34 ± 1.08 D
Volume 648.87 Å 3
Surface Area 543.61 Å 2
HOMO Energy -9.24 ± 0.55 eV
LUMO Energy -0.70 ± eV
Point Group Symmetry C1
Synonyms
  • 5'-phospho-2'-deoxyribocytidylylriboadenosine
  • [(2r,3s,5r)-5-(4-amino-2-keto-pyrimidin-1-yl)-2-(phosphonooxymethyl)tetrahydrofuran-3-yl] [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate
  • [(2r,3s,5r)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-(phosphonooxymethyl)-3-tetrahydrofuranyl] [(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl hydrogen phosphate
  • [(2r,3s,5r)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate
  • [(2r,3s,5r)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-(phosphonooxymethyl)tetrahydrofuran-3-yl] [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate
  • [(2r,3s,5r)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
  • pdcpa
CAS Number(s)
  • 127067-28-1
InChIKey UUBWXCHLJHRYJT-LNAOLWRRSA-N
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